FMO DATABASE

FMODB ID: 7YRQK

Calculation Name: 2G2C-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2G2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NJA6

Base Structure: X-ray

Registration Date: 2025-10-04

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	163
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1539543.007075
FMO2-HF: Nuclear repulsion	1479119.3584
FMO2-HF: Total energy	-60423.648674
FMO2-MP2: Total energy	-60601.859427

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-329.78	-317.154	30.067	-18.917	-23.773	-0.196

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.772 / q_NPA : 0.895

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	3	ILE	0	0.003	0.018	2.501	0.688	3.077	2.680	-1.258	-3.810	-0.003
4	A	4	LYS	1	0.850	0.928	4.301	33.754	33.817	0.000	-0.023	-0.040	0.000
37	A	37	ASP	-1	-0.803	-0.918	1.928	-153.409	-150.162	17.965	-11.889	-9.322	-0.151
38	A	38	TYR	0	-0.059	-0.025	1.994	-31.245	-27.482	7.812	-4.887	-6.689	-0.035
39	A	39	SER	0	-0.010	0.009	2.991	17.554	17.797	0.097	0.282	-0.623	-0.001
154	A	154	ILE	0	-0.020	0.009	4.191	-0.177	-0.057	-0.001	-0.012	-0.107	0.000
155	A	155	PRO	0	0.021	0.001	2.384	-2.119	-1.484	0.708	-0.462	-0.881	0.000
156	A	156	ASN	0	0.023	0.003	3.319	-1.073	-0.361	0.026	-0.210	-0.528	-0.004
158	A	158	PHE	0	-0.007	-0.017	2.832	0.854	1.898	0.781	-0.391	-1.433	-0.002
159	A	159	GLU	-1	-0.957	-0.968	3.873	-30.180	-29.987	0.000	-0.037	-0.155	0.000
160	A	160	GLY	0	-0.037	-0.018	5.284	2.304	2.309	-0.001	-0.001	-0.002	0.000
162	A	162	ASP	-1	-0.826	-0.900	5.164	-30.059	-29.847	0.000	-0.029	-0.183	0.000
5	A	5	SER	-1	-0.684	-0.847	7.956	-27.558	-27.558	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.054	-0.047	10.089	1.379	1.379	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.031	-0.010	13.880	0.201	0.201	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.013	0.007	16.941	0.688	0.688	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.029	-0.020	20.232	0.219	0.219	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.018	0.019	23.233	0.464	0.464	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.007	-0.027	26.120	0.381	0.381	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.725	-0.853	29.428	-9.093	-9.093	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.781	0.890	32.666	8.525	8.525	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.016	0.001	27.068	0.116	0.116	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.038	0.027	29.716	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.040	-0.034	30.557	0.151	0.151	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.047	0.033	32.200	0.211	0.211	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.062	-0.030	33.217	0.099	0.099	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.923	0.951	31.190	9.266	9.266	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.859	-0.925	28.990	-10.359	-10.359	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.076	0.029	22.724	-0.099	-0.099	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.941	0.960	24.949	10.029	10.029	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.018	0.019	21.474	-0.283	-0.283	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.035	0.033	18.215	-0.606	-0.606	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.026	0.016	18.754	-0.729	-0.729	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.073	-0.020	19.557	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.043	0.005	15.659	-0.547	-0.547	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.036	0.002	14.784	-0.589	-0.589	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.882	0.940	14.883	13.757	13.757	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.053	-0.017	14.568	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.055	-0.015	10.689	-0.623	-0.623	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.008	-0.013	10.696	-1.884	-1.884	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.889	-0.924	12.244	-20.541	-20.541	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.855	-0.897	10.230	-27.110	-27.110	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.063	-0.030	6.827	-1.150	-1.150	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.061	-0.044	6.177	-4.647	-4.647	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.071	0.004	5.409	-2.275	-2.275	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.831	-0.884	7.288	-28.094	-28.094	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.016	-0.022	9.018	1.584	1.584	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.016	0.003	10.922	1.162	1.162	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.041	-0.017	13.539	1.536	1.536	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.947	-0.979	16.091	-14.378	-14.378	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.043	0.027	18.755	0.681	0.681	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.031	-0.015	22.070	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.022	0.016	24.413	0.247	0.247	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.007	-0.021	27.020	0.080	0.080	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.864	-0.931	29.107	-9.934	-9.934	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.016	-0.003	29.739	0.350	0.350	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.006	0.012	28.174	-0.350	-0.350	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.859	-0.943	27.576	-9.616	-9.616	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.014	-0.015	27.489	-0.240	-0.240	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.014	0.009	22.832	-0.423	-0.423	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.002	0.005	22.872	-0.520	-0.520	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.942	-0.966	23.191	-10.823	-10.823	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.004	0.010	21.475	-0.398	-0.398	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.005	17.852	-0.690	-0.690	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.021	0.011	18.306	-0.614	-0.614	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.089	-0.055	19.648	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.015	0.004	15.322	-0.398	-0.398	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.008	0.003	14.168	-0.761	-0.761	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.902	0.951	15.392	11.927	11.927	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.062	-0.027	15.759	-0.208	-0.208	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.021	0.020	12.392	-0.737	-0.737	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.059	-0.031	10.401	-1.784	-1.784	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.785	0.868	5.945	27.936	27.936	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.032	-0.012	8.266	0.544	0.544	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.001	0.001	9.893	0.747	0.747	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.001	0.007	13.611	0.473	0.473	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.019	0.003	15.787	0.415	0.415	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.026	0.010	19.580	-0.169	-0.169	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.005	-0.005	21.914	0.449	0.449	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.040	0.031	25.045	-0.185	-0.185	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.023	-0.013	23.684	0.191	0.191	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.038	0.036	27.068	0.109	0.109	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.045	0.017	30.718	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.916	0.957	33.807	8.429	8.429	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.050	0.018	34.290	-0.193	-0.193	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.846	0.926	33.482	8.844	8.844	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.122	-0.060	30.342	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.032	0.009	29.174	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.009	0.003	22.955	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.004	0.023	23.705	-0.400	-0.400	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.759	-0.850	24.327	-10.222	-10.222	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.011	0.000	25.000	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.001	0.002	19.191	-0.430	-0.430	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.012	-0.006	21.085	-0.332	-0.332	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.105	-0.046	22.993	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.001	-0.004	18.861	0.053	0.053	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.079	-0.028	17.273	-0.586	-0.586	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.014	0.024	17.327	0.295	0.295	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.031	-0.026	16.223	0.454	0.454	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.815	0.892	16.718	11.533	11.533	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.006	-0.004	13.057	0.049	0.049	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.853	-0.937	16.601	-11.635	-11.635	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.006	0.000	18.769	0.309	0.309	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.039	0.015	12.406	0.155	0.155	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.718	-0.822	16.816	-12.732	-12.732	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.019	-0.015	19.770	0.403	0.403	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.006	0.003	16.518	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.027	0.012	16.434	0.222	0.222	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.055	-0.010	20.094	0.431	0.431	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.017	-0.011	23.154	0.357	0.357	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.017	0.019	19.908	0.043	0.043	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.001	-0.004	22.951	0.141	0.141	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.067	-0.046	24.985	0.400	0.400	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.045	-0.031	24.618	0.329	0.329	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.059	0.048	23.051	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.078	0.000	24.733	-0.159	-0.159	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.050	0.041	22.275	0.269	0.269	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.058	-0.034	24.440	0.397	0.397	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.091	0.020	27.364	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.015	0.009	28.038	0.355	0.355	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.052	-0.035	29.894	0.136	0.136	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.046	-0.014	23.964	0.038	0.038	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.768	0.836	26.421	9.740	9.740	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.033	-0.020	22.776	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.039	-0.005	20.456	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.009	-0.026	14.186	-0.517	-0.517	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.016	0.001	15.449	0.697	0.697	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.044	0.034	11.294	-0.620	-0.620	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.009	-0.002	14.017	0.667	0.667	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.020	-0.006	14.629	0.798	0.798	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.808	0.880	13.464	15.365	15.365	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.770	-0.874	12.067	-17.440	-17.440	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.817	-0.902	8.641	-22.204	-22.204	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.119	-0.071	9.332	-0.388	-0.388	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.097	-0.018	11.401	0.240	0.240	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.026	0.019	9.868	-1.738	-1.738	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.021	0.001	8.990	1.370	1.370	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.013	-0.015	11.407	-0.178	-0.178	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.032	0.010	13.232	0.392	0.392	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.028	-0.022	16.019	0.733	0.733	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.053	0.030	18.581	0.229	0.229	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.047	-0.032	20.351	0.516	0.516	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.040	0.014	23.107	-0.341	-0.341	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.014	25.678	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.050	0.004	23.475	-0.133	-0.133	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.041	0.029	22.754	-0.436	-0.436	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.077	0.046	22.747	-0.389	-0.389	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.012	0.003	18.478	-0.435	-0.435	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.033	-0.024	18.283	-0.674	-0.674	0.000	0.000	0.000	0.000
145	A	145	ASP	0	-0.024	-0.061	18.109	-0.475	-0.475	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.004	-0.023	16.336	-0.159	-0.159	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.004	0.002	10.516	0.420	0.420	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.026	-0.010	13.495	-1.063	-1.063	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.025	-0.007	14.894	-0.287	-0.287	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.003	0.000	10.625	-0.387	-0.387	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.013	-0.028	9.151	-1.888	-1.888	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.021	-0.023	8.224	-2.384	-2.384	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.010	0.002	8.486	-0.418	-0.418	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.048	-0.015	6.083	2.086	2.086	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.134	-0.059	7.466	2.177	2.177	0.000	0.000	0.000	0.000
163	A	163	ALA	-1	-0.969	-0.963	8.021	-21.094	-21.094	0.000	0.000	0.000	0.000

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