FMO DATABASE

FMODB ID: 5GLZZ

Calculation Name: 2C35-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C35

Chain ID: B

ChEMBL ID:

UniProt ID: O15514

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1559064.921345
FMO2-HF: Nuclear repulsion	1491318.960168
FMO2-HF: Total energy	-67745.961177
FMO2-MP2: Total energy	-67941.665023

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-272.709	-267.892	42.571	-23.271	-24.12	-0.269

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.720 / q_NPA : 0.853

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	TYR	0	-0.011	-0.008	2.293	-4.297	0.872	4.131	-2.851	-6.450	-0.026
4	B	4	HIS	0	0.020	0.025	4.679	2.850	2.884	-0.001	-0.010	-0.023	0.000
77	B	77	PHE	0	0.072	0.022	2.367	-17.792	-15.659	3.875	-2.802	-3.206	-0.045
78	B	78	ARG	1	0.871	0.942	3.242	49.556	50.948	0.005	-0.665	-0.732	-0.001
79	B	79	PRO	0	0.040	0.047	1.785	-35.572	-37.854	11.730	-5.624	-3.824	-0.061
80	B	80	PHE	0	-0.036	-0.036	2.401	15.853	16.639	0.494	-0.152	-1.128	0.000
83	B	83	GLU	-1	-0.819	-0.897	1.795	-142.950	-145.639	22.338	-11.128	-8.522	-0.136
85	B	85	VAL	0	-0.072	-0.047	4.072	-7.377	-7.103	-0.001	-0.039	-0.235	0.000
5	B	5	ILE	0	0.007	0.006	7.608	0.895	0.895	0.000	0.000	0.000	0.000
6	B	6	SER	0	-0.018	-0.020	10.301	1.817	1.817	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.034	-0.008	12.493	-0.449	-0.449	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.804	-0.891	15.709	-14.210	-14.210	0.000	0.000	0.000	0.000
9	B	9	HIS	0	-0.036	-0.034	19.034	-1.048	-1.048	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.908	-0.954	21.643	-11.227	-11.227	0.000	0.000	0.000	0.000
11	B	11	ILE	0	-0.023	-0.001	24.608	0.113	0.113	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.008	0.006	27.577	0.484	0.484	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.006	-0.011	30.722	-0.032	-0.032	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.065	0.031	33.605	0.412	0.412	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.053	0.013	37.360	-0.075	-0.075	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.841	0.916	39.595	7.961	7.961	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.016	0.009	35.689	0.087	0.087	0.000	0.000	0.000	0.000
18	B	18	PHE	0	0.066	0.037	35.283	-0.270	-0.270	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.038	0.042	35.345	-0.220	-0.220	0.000	0.000	0.000	0.000
20	B	20	PRO	0	0.002	0.000	36.778	0.095	0.095	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.022	-0.006	33.010	-0.154	-0.154	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.042	0.042	32.659	-0.238	-0.238	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.018	0.009	29.737	-0.279	-0.279	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.012	0.012	28.860	-0.592	-0.592	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.040	-0.034	29.001	-0.363	-0.363	0.000	0.000	0.000	0.000
26	B	26	VAL	0	-0.011	-0.011	26.776	-0.286	-0.286	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.975	0.997	23.481	11.898	11.898	0.000	0.000	0.000	0.000
28	B	28	GLN	0	0.004	-0.004	24.474	-0.336	-0.336	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.827	0.914	25.636	11.096	11.096	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.008	0.001	20.120	-0.221	-0.221	0.000	0.000	0.000	0.000
31	B	31	PHE	0	-0.019	-0.014	20.235	-0.407	-0.407	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.031	-0.033	20.548	-0.484	-0.484	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.829	-0.887	22.016	-12.351	-12.351	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.013	-0.001	17.208	-0.388	-0.388	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.837	-0.900	15.990	-18.389	-18.389	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.001	0.006	14.416	0.897	0.897	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.088	-0.039	14.964	-0.454	-0.454	0.000	0.000	0.000	0.000
38	B	38	CYS	0	-0.038	0.006	10.652	-2.602	-2.602	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.031	0.006	11.111	1.962	1.962	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.052	0.025	10.469	-2.285	-2.285	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.880	0.954	10.463	20.499	20.499	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.020	-0.020	8.997	-1.635	-1.635	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.026	0.025	6.910	-3.938	-3.938	0.000	0.000	0.000	0.000
44	B	44	PHE	0	0.092	0.024	7.264	3.399	3.399	0.000	0.000	0.000	0.000
45	B	45	VAL	0	-0.027	-0.018	9.014	-2.910	-2.910	0.000	0.000	0.000	0.000
46	B	46	ILE	0	-0.042	-0.018	7.985	1.414	1.414	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.046	0.020	11.757	1.780	1.780	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.041	-0.024	13.760	-1.134	-1.134	0.000	0.000	0.000	0.000
49	B	49	THR	0	-0.028	-0.015	13.216	0.646	0.646	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.042	-0.044	16.135	1.126	1.126	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.003	0.009	18.438	-0.485	-0.485	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.829	-0.895	18.481	-15.109	-15.109	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.051	-0.047	21.404	0.643	0.643	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.013	0.011	24.218	-0.338	-0.338	0.000	0.000	0.000	0.000
55	B	55	GLY	0	0.040	0.026	26.990	0.311	0.311	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.020	-0.025	28.663	0.198	0.198	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.007	-0.005	31.997	-0.158	-0.158	0.000	0.000	0.000	0.000
58	B	58	VAL	0	0.002	0.001	31.568	0.336	0.336	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.007	0.005	34.189	-0.046	-0.046	0.000	0.000	0.000	0.000
60	B	60	GLN	0	0.005	-0.005	34.551	0.115	0.115	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.042	0.006	38.788	-0.024	-0.024	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.022	0.012	40.789	-0.126	-0.126	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.890	0.965	35.150	8.678	8.678	0.000	0.000	0.000	0.000
64	B	64	GLY	0	-0.004	0.004	39.140	0.131	0.131	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.077	-0.049	33.175	0.080	0.080	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.001	0.013	33.623	0.088	0.088	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.012	0.001	28.520	-0.093	-0.093	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.040	0.003	29.087	0.292	0.292	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.016	0.028	25.844	-0.366	-0.366	0.000	0.000	0.000	0.000
70	B	70	VAL	0	-0.014	-0.020	22.002	0.328	0.328	0.000	0.000	0.000	0.000
71	B	71	LYS	1	0.894	0.945	17.406	15.237	15.237	0.000	0.000	0.000	0.000
72	B	72	TYR	0	-0.024	-0.025	15.709	0.323	0.323	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.819	0.903	14.149	15.843	15.843	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.048	0.010	12.453	0.864	0.864	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.008	0.008	8.418	-1.495	-1.495	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.008	-0.006	6.268	1.490	1.490	0.000	0.000	0.000	0.000
81	B	81	LYS	0	0.011	0.040	5.944	-1.487	-1.487	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.000	-0.003	8.917	0.243	0.243	0.000	0.000	0.000	0.000
84	B	84	VAL	0	0.007	0.003	5.927	2.760	2.760	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.777	-0.857	6.815	-24.147	-24.147	0.000	0.000	0.000	0.000
87	B	87	ALA	0	-0.052	-0.040	8.625	-3.236	-3.236	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.071	0.053	10.890	1.502	1.502	0.000	0.000	0.000	0.000
89	B	89	VAL	0	0.002	-0.001	14.185	-0.703	-0.703	0.000	0.000	0.000	0.000
90	B	90	THR	0	-0.015	-0.008	15.289	0.999	0.999	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.032	-0.031	18.032	1.106	1.106	0.000	0.000	0.000	0.000
92	B	92	VAL	0	0.050	0.063	20.013	-0.725	-0.725	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.016	-0.013	22.507	0.845	0.845	0.000	0.000	0.000	0.000
94	B	94	LYS	1	1.001	1.021	24.443	10.658	10.658	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.077	-0.047	22.864	0.296	0.296	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.010	-0.001	20.744	-0.300	-0.300	0.000	0.000	0.000	0.000
97	B	97	LEU	0	0.064	0.041	17.184	0.597	0.597	0.000	0.000	0.000	0.000
98	B	98	PHE	0	-0.065	-0.028	16.354	-0.981	-0.981	0.000	0.000	0.000	0.000
99	B	99	THR	0	0.021	0.006	12.364	-0.254	-0.254	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.911	-0.959	11.173	-21.332	-21.332	0.000	0.000	0.000	0.000
101	B	101	ILE	0	0.013	0.005	5.052	-1.178	-1.178	0.000	0.000	0.000	0.000
102	B	102	GLY	0	-0.005	-0.007	7.095	-3.717	-3.717	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.033	-0.012	7.141	2.217	2.217	0.000	0.000	0.000	0.000
104	B	104	MET	0	-0.046	0.003	5.797	-0.363	-0.363	0.000	0.000	0.000	0.000
105	B	105	SER	0	0.059	0.036	8.786	0.276	0.276	0.000	0.000	0.000	0.000
106	B	106	CYS	0	-0.061	-0.037	9.362	-1.508	-1.508	0.000	0.000	0.000	0.000
107	B	107	PHE	0	-0.003	0.018	11.448	1.554	1.554	0.000	0.000	0.000	0.000
108	B	108	ILE	0	0.039	0.033	13.916	-0.766	-0.766	0.000	0.000	0.000	0.000
109	B	109	SER	0	0.020	0.006	16.054	1.429	1.429	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.983	0.980	19.319	11.572	11.572	0.000	0.000	0.000	0.000
111	B	111	HIS	0	-0.069	-0.032	21.785	0.503	0.503	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.072	-0.046	17.279	-0.175	-0.175	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.043	0.024	18.149	-1.146	-1.146	0.000	0.000	0.000	0.000
114	B	114	PRO	0	0.031	0.015	19.856	0.511	0.511	0.000	0.000	0.000	0.000
115	B	115	SER	0	-0.049	-0.040	23.011	0.210	0.210	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.899	-0.940	25.469	-12.042	-12.042	0.000	0.000	0.000	0.000
117	B	117	MET	0	-0.046	-0.005	22.541	0.307	0.307	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.924	-0.958	26.053	-10.076	-10.076	0.000	0.000	0.000	0.000
119	B	119	PHE	0	-0.044	-0.036	26.222	-0.115	-0.115	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.764	-0.894	28.101	-9.329	-9.329	0.000	0.000	0.000	0.000
121	B	121	PRO	0	-0.107	-0.063	29.863	-0.196	-0.196	0.000	0.000	0.000	0.000
122	B	122	ASN	0	-0.099	-0.064	31.396	0.314	0.314	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.033	-0.044	29.443	0.330	0.330	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.051	-0.038	31.413	0.119	0.119	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.048	-0.010	26.967	0.115	0.115	0.000	0.000	0.000	0.000
126	B	126	PRO	0	-0.025	-0.015	27.052	-0.161	-0.161	0.000	0.000	0.000	0.000
127	B	127	CYS	-1	-0.804	-0.841	25.013	-12.026	-12.026	0.000	0.000	0.000	0.000
128	B	128	TYR	0	-0.071	-0.068	23.033	0.191	0.191	0.000	0.000	0.000	0.000
129	B	129	LYS	0	0.032	0.016	24.797	-0.345	-0.345	0.000	0.000	0.000	0.000
130	B	130	THR	0	0.044	0.020	26.768	0.136	0.136	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.008	-0.004	28.973	0.312	0.312	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.980	-0.993	31.396	-9.329	-9.329	0.000	0.000	0.000	0.000
133	B	133	GLU	0	-0.094	-0.051	30.850	0.063	0.063	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.948	-0.962	27.578	-11.409	-11.409	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.019	-0.005	22.862	-0.449	-0.449	0.000	0.000	0.000	0.000
136	B	136	VAL	0	-0.013	-0.014	25.252	0.231	0.231	0.000	0.000	0.000	0.000
137	B	137	ILE	0	-0.012	0.004	19.094	-0.592	-0.592	0.000	0.000	0.000	0.000
138	B	138	GLN	0	0.001	-0.015	22.436	0.568	0.568	0.000	0.000	0.000	0.000
139	B	139	GLN	0	-0.059	-0.055	20.796	-0.429	-0.429	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.975	-0.996	19.180	-14.667	-14.667	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.807	-0.873	19.136	-14.686	-14.686	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.974	-0.989	15.043	-20.429	-20.429	0.000	0.000	0.000	0.000
143	B	143	ILE	0	-0.003	-0.019	13.783	0.804	0.804	0.000	0.000	0.000	0.000
144	B	144	ARG	1	0.870	0.937	10.239	21.393	21.393	0.000	0.000	0.000	0.000
145	B	145	LEU	0	0.016	0.000	8.702	1.684	1.684	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.838	0.914	9.098	20.831	20.831	0.000	0.000	0.000	0.000
147	B	147	ILE	0	-0.016	-0.007	4.863	2.427	2.427	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.002	-0.003	8.908	0.246	0.246	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.046	-0.031	11.548	1.101	1.101	0.000	0.000	0.000	0.000
150	B	150	THR	0	-0.001	-0.018	7.402	-2.043	-2.043	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.913	0.947	10.716	21.794	21.794	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.008	0.000	11.863	-1.598	-1.598	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.925	-0.962	13.776	-14.794	-14.794	0.000	0.000	0.000	0.000
154	B	154	LYS	1	0.961	0.976	16.694	14.035	14.035	0.000	0.000	0.000	0.000
155	B	155	ASN	0	-0.088	-0.051	15.017	1.040	1.040	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.857	-0.914	13.453	-24.228	-24.228	0.000	0.000	0.000	0.000
157	B	157	ILE	0	-0.042	-0.039	7.891	-0.230	-0.230	0.000	0.000	0.000	0.000
158	B	158	PHE	0	0.034	0.025	10.450	-0.433	-0.433	0.000	0.000	0.000	0.000
159	B	159	ALA	0	-0.005	-0.020	8.404	-0.811	-0.811	0.000	0.000	0.000	0.000
160	B	160	ILE	0	-0.025	-0.010	10.551	2.220	2.220	0.000	0.000	0.000	0.000
161	B	161	GLY	0	0.036	0.005	11.564	-2.065	-2.065	0.000	0.000	0.000	0.000
162	B	162	SER	0	-0.047	-0.033	12.417	2.337	2.337	0.000	0.000	0.000	0.000
163	B	163	LEU	0	0.072	0.014	13.576	-1.711	-1.711	0.000	0.000	0.000	0.000
164	B	164	MET	0	-0.051	-0.007	16.345	0.762	0.762	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.847	-0.900	15.139	-19.143	-19.143	0.000	0.000	0.000	0.000
166	B	166	ASP	-1	-0.886	-0.955	17.072	-15.355	-15.355	0.000	0.000	0.000	0.000
167	B	167	TYR	0	-0.091	-0.060	14.536	-0.911	-0.911	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.090	-0.018	11.834	-1.840	-1.840	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.016	0.006	15.152	1.253	1.253	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.010	-0.008	16.292	-1.180	-1.180	0.000	0.000	0.000	0.000
171	B	171	VAL	-1	-0.961	-0.959	13.830	-16.552	-16.552	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)