FMO DATABASE

FMODB ID: 55NQZ

Calculation Name: 2C35-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C35

Chain ID: A

ChEMBL ID:

UniProt ID: O15514

Base Structure: X-ray

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1098485.523666
FMO2-HF: Nuclear repulsion	1045811.138601
FMO2-HF: Total energy	-52674.385065
FMO2-MP2: Total energy	-52827.574351

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(A:14:GLU)

Summations of interaction energy for fragment #1(A:14:GLU)

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.
-28.658	-25.35	0.104	-1.734	-1.677	-0.01

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.162 / q_NPA : -0.088

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	A	16	ASP	-1	-0.813	-0.889	3.090	-29.033	-26.014	0.106	-1.710	-1.415	-0.010
8	A	21	ILE	0	-0.024	0.009	4.519	1.644	1.749	-0.001	-0.015	-0.088	0.000
10	A	23	PRO	0	0.036	0.024	4.791	2.553	2.737	-0.001	-0.009	-0.174	0.000
4	A	17	ALA	0	-0.009	0.002	5.736	3.423	3.423	0.000	0.000	0.000	0.000
5	A	18	SER	0	-0.064	-0.047	8.942	1.880	1.880	0.000	0.000	0.000	0.000
6	A	19	GLN	0	-0.034	-0.033	7.738	2.383	2.383	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.070	-0.037	10.447	0.900	0.900	0.000	0.000	0.000	0.000
9	A	22	PHE	0	0.032	0.006	6.271	-3.336	-3.336	0.000	0.000	0.000	0.000
11	A	24	LYS	1	0.780	0.850	5.448	-9.730	-9.730	0.000	0.000	0.000	0.000
12	A	25	GLU	-1	-0.909	-0.945	7.330	2.423	2.423	0.000	0.000	0.000	0.000
13	A	26	PHE	0	-0.053	-0.029	9.632	-1.228	-1.228	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.808	-0.870	9.172	5.499	5.499	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.045	-0.037	12.507	-0.532	-0.532	0.000	0.000	0.000	0.000
16	A	29	ALA	0	0.011	0.025	14.816	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.852	-0.921	16.489	0.103	0.103	0.000	0.000	0.000	0.000
18	A	31	THR	0	-0.029	-0.020	17.108	0.067	0.067	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.013	0.000	19.600	0.088	0.088	0.000	0.000	0.000	0.000
20	A	33	LEU	0	0.018	0.014	21.821	-0.161	-0.161	0.000	0.000	0.000	0.000
21	A	34	ASN	0	0.002	-0.011	21.833	0.026	0.026	0.000	0.000	0.000	0.000
22	A	35	SER	0	0.011	-0.008	25.083	0.047	0.047	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.780	-0.861	25.740	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	37	VAL	0	-0.005	-0.007	22.933	0.085	0.085	0.000	0.000	0.000	0.000
25	A	38	HIS	0	-0.008	-0.026	26.361	0.024	0.024	0.000	0.000	0.000	0.000
26	A	39	MET	0	-0.002	-0.004	29.403	0.043	0.043	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.013	-0.003	26.759	0.052	0.052	0.000	0.000	0.000	0.000
28	A	41	LEU	0	-0.027	-0.013	25.975	0.056	0.056	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.880	-0.933	30.126	-0.168	-0.168	0.000	0.000	0.000	0.000
30	A	43	HIS	0	-0.026	-0.009	33.146	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	44	ARG	1	0.832	0.902	29.864	-0.260	-0.260	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.960	0.982	32.848	0.131	0.131	0.000	0.000	0.000	0.000
33	A	46	GLN	0	-0.005	0.004	34.915	0.028	0.028	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.030	-0.032	33.981	0.020	0.020	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.071	-0.055	35.183	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.928	-0.954	37.286	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	50	SER	0	-0.107	-0.059	40.206	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	51	ALA	0	-0.034	-0.029	40.399	0.012	0.012	0.000	0.000	0.000	0.000
39	A	52	GLU	-1	-0.906	-0.952	40.784	0.144	0.144	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.969	-0.980	41.577	0.319	0.319	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.832	-0.878	34.956	0.331	0.331	0.000	0.000	0.000	0.000
42	A	55	GLN	0	-0.043	-0.018	34.085	0.001	0.001	0.000	0.000	0.000	0.000
43	A	56	GLU	-1	-0.929	-0.948	35.073	0.004	0.004	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.023	-0.009	30.890	0.026	0.026	0.000	0.000	0.000	0.000
45	A	58	SER	0	0.031	0.010	26.648	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	59	GLU	-1	-0.823	-0.921	27.670	-0.380	-0.380	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.004	-0.004	22.383	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	61	PHE	0	0.041	0.034	25.220	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	62	MET	0	0.058	0.027	27.311	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.840	0.917	24.443	0.467	0.467	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.028	-0.018	23.203	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	65	LEU	0	0.015	0.009	25.342	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	66	ASN	0	0.016	0.000	28.898	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.035	-0.015	21.347	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	68	THR	0	-0.010	-0.018	25.489	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.020	0.019	26.694	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	70	ARG	1	0.883	0.938	28.581	0.840	0.840	0.000	0.000	0.000	0.000
58	A	71	PHE	0	-0.015	-0.016	25.385	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.016	0.032	27.419	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.977	0.997	26.037	1.096	1.096	0.000	0.000	0.000	0.000
61	A	74	PHE	0	0.027	0.015	27.680	0.039	0.039	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.900	0.935	32.018	0.590	0.590	0.000	0.000	0.000	0.000
63	A	76	ASN	0	0.046	0.036	35.031	0.040	0.040	0.000	0.000	0.000	0.000
64	A	77	ARG	1	1.018	0.995	34.734	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.913	-0.955	34.851	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	79	THR	0	-0.026	-0.007	34.242	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	80	ILE	0	0.027	0.019	29.710	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.000	0.005	31.040	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	82	SER	0	-0.053	-0.016	32.283	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	83	VAL	0	0.033	0.023	27.983	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	84	ARG	1	0.764	0.843	23.543	0.128	0.128	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.037	-0.054	27.989	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.003	0.012	30.310	0.019	0.019	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.017	0.002	25.069	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	88	LEU	0	-0.028	-0.013	24.886	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	89	GLN	0	-0.091	-0.029	26.653	0.033	0.033	0.000	0.000	0.000	0.000
77	A	90	LYS	1	0.910	0.959	26.077	0.558	0.558	0.000	0.000	0.000	0.000
78	A	91	LYS	1	0.947	0.988	22.551	0.728	0.728	0.000	0.000	0.000	0.000
79	A	92	LEU	0	0.009	0.009	20.906	-0.170	-0.170	0.000	0.000	0.000	0.000
80	A	93	HIS	0	0.070	0.037	12.699	0.099	0.099	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.885	0.923	17.285	-0.539	-0.539	0.000	0.000	0.000	0.000
82	A	95	PHE	0	0.040	0.023	13.423	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.668	-0.779	16.766	-1.917	-1.917	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.009	0.015	18.793	0.008	0.008	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.020	-0.008	19.425	0.023	0.023	0.000	0.000	0.000	0.000
86	A	99	CYS	0	-0.057	-0.017	16.724	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	100	LEU	0	0.057	0.023	19.666	0.004	0.004	0.000	0.000	0.000	0.000
88	A	101	ALA	0	0.018	0.013	22.814	0.052	0.052	0.000	0.000	0.000	0.000
89	A	102	ASN	0	0.014	0.012	20.678	0.199	0.199	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.044	-0.028	18.978	0.040	0.040	0.000	0.000	0.000	0.000
91	A	104	CYS	0	-0.112	-0.034	23.499	0.088	0.088	0.000	0.000	0.000	0.000
92	A	105	PRO	0	0.046	0.035	23.565	0.033	0.033	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.912	-0.974	26.240	-0.884	-0.884	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.020	-0.004	27.969	0.048	0.048	0.000	0.000	0.000	0.000
95	A	108	ALA	0	0.063	0.019	26.585	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.954	-0.976	24.898	-1.667	-1.667	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.816	-0.904	23.429	-1.661	-1.661	0.000	0.000	0.000	0.000
98	A	111	SER	0	-0.016	-0.016	22.110	-0.242	-0.242	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.802	0.889	20.402	1.447	1.447	0.000	0.000	0.000	0.000
100	A	113	ALA	0	-0.026	-0.012	18.861	-0.307	-0.307	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.070	-0.031	17.886	-0.368	-0.368	0.000	0.000	0.000	0.000
102	A	115	ILE	0	-0.061	-0.031	16.234	-0.380	-0.380	0.000	0.000	0.000	0.000
103	A	116	PRO	0	0.072	0.042	13.760	0.232	0.232	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.037	-0.044	14.049	0.070	0.070	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.041	-0.020	15.938	0.402	0.402	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.845	-0.919	18.872	-1.724	-1.724	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.025	-0.009	20.380	0.005	0.005	0.000	0.000	0.000	0.000
108	A	121	ARG	1	0.624	0.780	17.943	1.726	1.726	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.031	-0.035	23.200	0.166	0.166	0.000	0.000	0.000	0.000
110	A	123	GLU	-1	-0.893	-0.933	26.590	-0.945	-0.945	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.811	-0.900	27.101	-1.312	-1.312	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.941	-0.971	29.237	-0.740	-0.740	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.889	-0.954	29.756	-0.620	-0.620	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.033	-0.021	24.065	0.021	0.021	0.000	0.000	0.000	0.000
115	A	128	GLN	0	-0.006	-0.022	28.146	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	129	GLN	0	0.010	0.009	30.759	0.024	0.024	0.000	0.000	0.000	0.000
117	A	130	ILE	0	-0.028	-0.015	26.868	0.040	0.040	0.000	0.000	0.000	0.000
118	A	131	LEU	0	-0.013	0.003	25.673	0.003	0.003	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.823	-0.907	29.621	-0.761	-0.761	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.910	-0.951	32.571	-0.474	-0.474	0.000	0.000	0.000	0.000
121	A	134	ILE	0	-0.071	-0.047	26.706	0.046	0.046	0.000	0.000	0.000	0.000
122	A	135	GLN	0	-0.011	-0.016	29.716	0.089	0.089	0.000	0.000	0.000	0.000
123	A	136	THR	0	-0.048	-0.029	33.184	0.047	0.047	0.000	0.000	0.000	0.000
124	A	137	LYS	1	0.858	0.926	32.856	0.459	0.459	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.831	0.938	30.855	0.847	0.847	0.000	0.000	0.000	0.000
126	A	139	SER	0	-0.067	-0.039	34.018	0.046	0.046	0.000	0.000	0.000	0.000
127	A	140	PHE	0	-0.027	-0.022	35.606	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	141	GLN	-1	-0.954	-0.957	37.054	-0.519	-0.519	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)