FMO DATABASE

FMODB ID: QN8QY

Calculation Name: 2C35-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C35

Chain ID: B

ChEMBL ID:

UniProt ID: O15514

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1561082.181024
FMO2-HF: Nuclear repulsion	1493335.080783
FMO2-HF: Total energy	-67747.100241
FMO2-MP2: Total energy	-67942.941059

3D Structure

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.
-30.619	-27.292	28.942	-14.057	-18.211	-0.107

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 : 0 / q_Mulliken : -0.038 / q_NPA : -0.021

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	-0.040	-0.017	2.174	-5.249	-0.573	4.710	-3.080	-6.307	-0.011
4	B	4	HIS	0	0.028	0.031	4.866	0.158	0.212	-0.001	-0.006	-0.047	0.000
5	B	5	ILE	0	-0.019	-0.013	7.785	-0.115	-0.115	0.000	0.000	0.000	0.000
6	B	6	SER	0	0.000	-0.006	10.455	0.085	0.085	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.049	-0.005	12.378	-0.072	-0.072	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.784	-0.887	15.696	0.029	0.029	0.000	0.000	0.000	0.000
9	B	9	HIS	0	-0.029	-0.033	19.065	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.929	-0.960	21.686	0.009	0.009	0.000	0.000	0.000	0.000
11	B	11	ILE	0	0.008	0.025	24.596	0.005	0.005	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.002	0.004	27.626	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.018	-0.012	30.961	0.006	0.006	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.069	0.039	33.852	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.061	0.016	37.589	0.005	0.005	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.858	0.917	39.525	-0.043	-0.043	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.001	0.003	35.783	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	PHE	0	0.067	0.035	35.478	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.035	0.037	35.675	0.006	0.006	0.000	0.000	0.000	0.000
20	B	20	PRO	0	0.004	-0.002	37.260	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.024	0.000	33.305	0.004	0.004	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.050	0.036	32.832	0.007	0.007	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.038	0.017	29.841	0.005	0.005	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.019	0.025	29.044	0.021	0.021	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.008	-0.009	29.028	0.013	0.013	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.009	0.003	26.711	0.005	0.005	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.948	0.973	24.436	-0.179	-0.179	0.000	0.000	0.000	0.000
28	B	28	GLN	0	-0.021	-0.012	24.657	0.003	0.003	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.879	0.944	25.876	-0.103	-0.103	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.038	0.018	20.208	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	PHE	0	-0.028	-0.018	20.284	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.045	-0.037	20.695	0.018	0.018	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.900	-0.940	21.992	0.103	0.103	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.012	0.002	17.211	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.816	-0.881	16.159	0.424	0.424	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.002	0.012	15.062	-0.030	-0.030	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.106	-0.055	15.390	-0.031	-0.031	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.009	0.015	11.074	0.061	0.061	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.005	0.010	11.535	-0.105	-0.105	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.082	0.041	10.855	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.860	0.932	10.435	0.291	0.291	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.022	-0.021	9.470	-0.175	-0.175	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.022	0.018	7.563	-0.092	-0.092	0.000	0.000	0.000	0.000
44	B	44	PHE	0	0.055	0.015	7.512	0.045	0.045	0.000	0.000	0.000	0.000
45	B	45	VAL	0	-0.003	0.007	9.123	0.100	0.100	0.000	0.000	0.000	0.000
46	B	46	ILE	0	-0.040	-0.031	8.523	0.024	0.024	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.041	0.015	11.977	-0.047	-0.047	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.059	-0.032	13.766	0.003	0.003	0.000	0.000	0.000	0.000
49	B	49	THR	0	-0.019	-0.016	13.039	0.021	0.021	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.050	-0.047	15.965	-0.021	-0.021	0.000	0.000	0.000	0.000
51	B	51	ILE	0	0.031	0.031	18.379	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.882	-0.918	18.374	0.176	0.176	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.044	-0.044	21.534	-0.017	-0.017	0.000	0.000	0.000	0.000
54	B	54	ILE	0	0.010	0.020	24.272	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	GLY	0	0.016	0.014	26.926	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.014	-0.015	28.701	0.004	0.004	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.014	-0.004	32.104	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	58	VAL	0	-0.002	0.000	31.739	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.009	-0.006	34.380	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	GLN	0	0.010	0.002	34.061	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.032	0.010	38.733	0.001	0.001	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.028	0.014	41.217	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.872	0.953	34.906	0.001	0.001	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.023	0.014	39.007	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.079	-0.045	33.337	0.004	0.004	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.010	-0.011	33.866	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.030	-0.005	28.723	0.007	0.007	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.028	-0.006	29.082	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.026	0.026	25.838	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	VAL	0	-0.004	-0.006	21.771	0.008	0.008	0.000	0.000	0.000	0.000
71	B	71	LYS	1	0.814	0.904	18.522	-0.024	-0.024	0.000	0.000	0.000	0.000
72	B	72	TYR	0	0.028	-0.008	15.681	0.023	0.023	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.824	0.907	13.982	-0.230	-0.230	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.039	0.013	12.566	0.021	0.021	0.000	0.000	0.000	0.000
75	B	75	ILE	0	0.014	0.018	8.256	-0.025	-0.025	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.017	-0.016	6.738	-0.028	-0.028	0.000	0.000	0.000	0.000
77	B	77	PHE	0	0.026	0.013	2.737	-1.505	-1.319	2.713	-0.836	-2.063	0.006
78	B	78	ARG	1	0.816	0.907	3.231	1.259	1.867	0.006	-0.186	-0.428	0.000
79	B	79	PRO	0	0.062	0.058	2.482	-5.812	-3.996	1.394	-1.460	-1.750	-0.015
80	B	80	PHE	0	-0.012	-0.026	3.210	1.088	1.726	0.051	-0.010	-0.679	0.001
81	B	81	LYS	1	0.914	0.966	5.981	0.852	0.852	0.000	0.000	0.000	0.000
82	B	82	GLY	0	-0.039	-0.031	8.963	-0.083	-0.083	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.811	-0.894	1.735	-22.273	-27.236	20.068	-8.437	-6.667	-0.088
84	B	84	VAL	0	-0.017	-0.015	5.787	0.643	0.643	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.033	-0.020	3.834	-0.973	-0.661	0.001	-0.042	-0.270	0.000
86	B	86	ASP	-1	-0.791	-0.875	6.601	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	ALA	0	-0.055	-0.040	8.820	0.348	0.348	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.088	0.051	10.913	-0.073	-0.073	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.026	-0.010	14.246	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	90	THR	0	0.013	-0.003	16.114	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.007	-0.018	18.725	-0.037	-0.037	0.000	0.000	0.000	0.000
92	B	92	VAL	0	0.045	0.064	20.604	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.019	-0.014	23.076	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.992	1.016	24.661	0.017	0.017	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.056	-0.054	23.052	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.021	0.010	20.794	-0.025	-0.025	0.000	0.000	0.000	0.000
97	B	97	LEU	0	0.035	0.023	17.195	0.023	0.023	0.000	0.000	0.000	0.000
98	B	98	PHE	0	-0.050	-0.012	16.820	-0.030	-0.030	0.000	0.000	0.000	0.000
99	B	99	THR	0	0.005	0.003	12.664	0.017	0.017	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.957	-0.989	12.028	0.487	0.487	0.000	0.000	0.000	0.000
101	B	101	ILE	0	0.024	0.013	5.582	0.047	0.047	0.000	0.000	0.000	0.000
102	B	102	GLY	0	0.014	0.004	8.246	0.400	0.400	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.031	-0.012	7.926	-0.249	-0.249	0.000	0.000	0.000	0.000
104	B	104	MET	0	-0.046	0.008	6.874	-0.355	-0.355	0.000	0.000	0.000	0.000
105	B	105	SER	0	0.074	0.048	9.869	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	106	CYS	0	-0.015	-0.026	9.775	-0.142	-0.142	0.000	0.000	0.000	0.000
107	B	107	PHE	0	-0.024	0.004	11.896	0.007	0.007	0.000	0.000	0.000	0.000
108	B	108	ILE	0	0.027	0.028	13.747	-0.087	-0.087	0.000	0.000	0.000	0.000
109	B	109	SER	0	0.037	0.017	16.257	0.047	0.047	0.000	0.000	0.000	0.000
110	B	110	ARG	1	1.009	1.005	19.519	0.056	0.056	0.000	0.000	0.000	0.000
111	B	111	HIS	0	-0.067	-0.038	22.222	0.007	0.007	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.071	-0.038	17.640	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.002	0.003	18.662	-0.033	-0.033	0.000	0.000	0.000	0.000
114	B	114	PRO	0	0.034	0.018	19.869	0.008	0.008	0.000	0.000	0.000	0.000
115	B	115	SER	0	-0.026	-0.036	23.050	0.015	0.015	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.911	-0.944	25.489	-0.140	-0.140	0.000	0.000	0.000	0.000
117	B	117	MET	0	-0.046	-0.006	22.360	0.014	0.014	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.884	-0.916	25.927	-0.043	-0.043	0.000	0.000	0.000	0.000
119	B	119	PHE	0	-0.037	-0.047	26.318	0.007	0.007	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.785	-0.912	28.188	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	121	PRO	0	-0.103	-0.055	29.964	0.009	0.009	0.000	0.000	0.000	0.000
122	B	122	ASN	0	-0.059	-0.050	31.424	0.008	0.008	0.000	0.000	0.000	0.000
123	B	123	SER	0	0.001	0.023	29.743	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.027	-0.026	32.103	0.002	0.002	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.012	0.024	27.257	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	PRO	0	-0.001	0.001	27.000	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	127	CYS	0	-0.036	-0.032	25.103	0.008	0.008	0.000	0.000	0.000	0.000
128	B	128	TYR	0	-0.055	-0.049	23.069	-0.018	-0.018	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.862	0.927	24.899	0.021	0.021	0.000	0.000	0.000	0.000
130	B	130	THR	0	0.115	0.050	26.344	-0.007	-0.007	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.041	-0.013	28.699	0.009	0.009	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.932	-0.981	30.971	-0.034	-0.034	0.000	0.000	0.000	0.000
133	B	133	GLU	-1	-1.002	-0.980	30.548	0.004	0.004	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.943	-0.972	27.444	-0.038	-0.038	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.040	-0.010	22.736	0.006	0.006	0.000	0.000	0.000	0.000
136	B	136	VAL	0	-0.002	-0.020	25.000	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	137	ILE	0	-0.025	0.002	18.836	0.007	0.007	0.000	0.000	0.000	0.000
138	B	138	GLN	0	-0.030	-0.034	22.020	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	139	GLN	0	-0.062	-0.058	21.077	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.952	-0.982	19.365	0.276	0.276	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.797	-0.863	19.211	0.119	0.119	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.962	-0.984	14.817	0.410	0.410	0.000	0.000	0.000	0.000
143	B	143	ILE	0	-0.035	-0.030	13.688	-0.072	-0.072	0.000	0.000	0.000	0.000
144	B	144	ARG	1	0.856	0.924	9.636	0.237	0.237	0.000	0.000	0.000	0.000
145	B	145	LEU	0	0.009	0.008	8.702	-0.034	-0.034	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.866	0.929	9.180	0.655	0.655	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.012	0.002	4.984	0.326	0.326	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.016	-0.021	9.021	-0.175	-0.175	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.037	-0.031	11.444	0.005	0.005	0.000	0.000	0.000	0.000
150	B	150	THR	0	0.016	0.021	7.464	-0.028	-0.028	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.884	0.942	10.775	0.286	0.286	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.010	-0.007	12.266	0.028	0.028	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.932	-0.952	14.219	-0.072	-0.072	0.000	0.000	0.000	0.000
154	B	154	LYS	1	0.987	0.989	17.350	-0.027	-0.027	0.000	0.000	0.000	0.000
155	B	155	ASN	0	-0.096	-0.068	15.762	0.012	0.012	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.847	-0.904	13.437	0.305	0.305	0.000	0.000	0.000	0.000
157	B	157	ILE	0	-0.056	-0.041	7.990	-0.117	-0.117	0.000	0.000	0.000	0.000
158	B	158	PHE	0	0.031	0.019	10.815	0.121	0.121	0.000	0.000	0.000	0.000
159	B	159	ALA	0	-0.008	-0.026	8.656	-0.185	-0.185	0.000	0.000	0.000	0.000
160	B	160	ILE	0	-0.012	0.009	10.801	0.105	0.105	0.000	0.000	0.000	0.000
161	B	161	GLY	0	0.034	0.003	11.711	-0.169	-0.169	0.000	0.000	0.000	0.000
162	B	162	SER	0	-0.045	-0.026	12.441	0.103	0.103	0.000	0.000	0.000	0.000
163	B	163	LEU	0	0.050	0.004	13.848	-0.060	-0.060	0.000	0.000	0.000	0.000
164	B	164	MET	0	-0.045	-0.016	16.403	0.030	0.030	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.865	-0.907	15.068	-0.661	-0.661	0.000	0.000	0.000	0.000
166	B	166	ASP	-1	-0.874	-0.936	17.219	-0.308	-0.308	0.000	0.000	0.000	0.000
167	B	167	TYR	0	-0.084	-0.054	14.764	-0.049	-0.049	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.057	-0.010	11.897	-0.082	-0.082	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.003	0.000	15.009	0.044	0.044	0.000	0.000	0.000	0.000
170	B	170	LEU	0	0.041	0.021	16.059	0.015	0.015	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.038	0.001	13.517	-0.022	-0.022	0.000	0.000	0.000	0.000

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