FMO DATABASE

FMODB ID: JV4N9

Calculation Name: 2G33-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2G33

Chain ID: A

ChEMBL ID:

UniProt ID: P03147

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1253867.803757
FMO2-HF: Nuclear repulsion	1196765.801246
FMO2-HF: Total energy	-57102.002511
FMO2-MP2: Total energy	-57271.843139

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.
-36.29	-33.266	2.441	-1.547	-3.918	-0.013

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 : 0.838 / q_NPA : 0.910

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	0.009	-0.002	2.231	2.424	5.348	2.442	-1.529	-3.837	-0.013
4	A	4	ASP	-1	-0.724	-0.840	4.270	-26.864	-26.764	-0.001	-0.018	-0.081	0.000
5	A	5	PRO	0	-0.025	-0.030	7.873	1.957	1.957	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.024	0.015	9.991	2.326	2.326	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.929	0.979	7.901	33.534	33.534	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.955	-0.969	12.115	-18.411	-18.411	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.082	-0.050	13.851	1.511	1.511	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.021	0.021	16.120	0.801	0.801	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.001	0.000	15.664	0.680	0.680	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.033	-0.045	12.045	-0.991	-0.991	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.010	-0.030	10.501	1.268	1.268	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.978	-0.986	13.533	-20.086	-20.086	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.013	0.007	14.909	1.195	1.195	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.007	-0.006	15.374	0.920	0.920	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.020	-0.005	16.682	0.504	0.504	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.057	-0.028	18.546	0.739	0.739	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.035	-0.008	20.870	0.745	0.745	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.029	0.020	22.209	-0.454	-0.454	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.005	-0.011	20.522	-0.243	-0.243	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.935	-0.981	22.426	-12.065	-12.065	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.024	-0.001	25.129	0.350	0.350	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.007	0.009	20.975	0.226	0.226	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.060	0.026	25.311	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.019	-0.036	26.185	-0.550	-0.550	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.035	-0.007	23.047	0.089	0.089	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.794	0.872	25.828	10.351	10.351	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.761	-0.847	29.421	-10.095	-10.095	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.047	-0.012	23.474	0.120	0.120	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.023	-0.011	24.240	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.802	-0.871	27.970	-9.650	-9.650	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.037	-0.024	29.806	0.378	0.378	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.008	0.001	26.891	0.158	0.158	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.010	-0.012	28.587	0.128	0.128	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.042	-0.022	29.984	0.250	0.250	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.040	-0.005	30.752	0.300	0.300	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.003	-0.016	28.203	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.871	0.941	30.074	9.307	9.307	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.876	-0.928	30.756	-9.210	-9.210	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.005	-0.002	30.182	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.077	-0.048	24.914	-0.467	-0.467	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.916	-0.951	27.143	-9.972	-9.972	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.006	-0.001	28.593	0.315	0.315	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.022	-0.032	27.566	-0.398	-0.398	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.906	-0.927	26.955	-10.190	-10.190	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.016	-0.014	22.271	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.009	-0.012	23.989	-0.262	-0.262	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.001	-0.023	23.068	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.051	0.021	17.649	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.034	0.023	18.588	-0.279	-0.279	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.087	0.066	20.154	-0.600	-0.600	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.050	-0.026	17.735	0.178	0.178	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.003	-0.005	15.857	-0.414	-0.414	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.005	0.001	16.920	-0.511	-0.511	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.866	0.942	19.598	12.220	12.220	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.014	0.007	14.830	0.794	0.794	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.019	0.024	16.557	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.016	-0.002	17.503	0.202	0.202	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.009	0.013	19.898	0.395	0.395	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.046	0.027	16.257	0.118	0.118	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.007	-0.024	18.216	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.002	-0.002	20.620	0.516	0.516	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.890	-0.933	19.483	-14.418	-14.418	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.048	-0.026	17.241	0.188	0.188	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.023	-0.010	21.274	0.490	0.490	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.006	0.002	24.409	0.710	0.710	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.026	-0.010	20.266	0.331	0.331	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.017	-0.016	24.240	0.380	0.380	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.023	-0.023	25.808	0.434	0.434	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.014	0.023	25.389	0.195	0.195	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.013	-0.024	24.472	0.238	0.238	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.030	-0.016	27.821	0.214	0.214	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.069	-0.027	31.168	0.429	0.429	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.043	-0.026	29.903	0.304	0.304	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.016	-0.010	27.143	-0.218	-0.218	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.925	-0.958	31.203	-8.758	-8.758	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.798	-0.874	31.079	-9.965	-9.965	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.038	-0.034	31.730	-0.308	-0.308	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.033	0.005	32.418	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.066	-0.070	27.050	-0.368	-0.368	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.897	0.947	27.330	9.387	9.387	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.834	-0.915	28.151	-10.165	-10.165	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.046	-0.009	25.414	-0.256	-0.256	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.008	-0.015	22.750	-0.481	-0.481	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.033	0.011	22.956	-0.639	-0.639	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.013	0.010	24.783	-0.197	-0.197	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.027	0.006	14.709	-0.439	-0.439	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.004	0.001	19.911	-0.883	-0.883	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.006	-0.024	21.254	-0.668	-0.668	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.002	0.023	22.717	0.448	0.448	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.031	-0.022	17.798	0.254	0.254	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.010	-0.001	16.094	-1.129	-1.129	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.051	0.027	17.825	-0.300	-0.300	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.044	-0.005	17.625	0.169	0.169	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.959	0.970	9.851	28.207	28.207	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.004	-0.002	14.438	-0.659	-0.659	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.834	0.923	18.070	13.690	13.690	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.020	-0.002	15.567	-0.743	-0.743	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.005	0.005	13.489	0.346	0.346	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.004	-0.012	17.300	0.492	0.492	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.035	0.014	20.124	0.191	0.191	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.005	17.075	0.380	0.380	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.049	0.022	15.671	1.226	1.226	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.013	0.009	21.030	0.479	0.479	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.010	0.019	24.317	0.666	0.666	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.036	0.016	22.767	0.427	0.427	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.081	-0.042	22.957	0.287	0.287	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.054	-0.016	26.507	0.488	0.488	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.001	-0.005	28.190	0.288	0.288	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.032	0.035	27.046	0.223	0.223	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.899	0.930	19.524	14.197	14.197	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.884	-0.944	23.980	-12.738	-12.738	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.037	0.014	25.865	-0.095	-0.095	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.029	-0.004	22.716	0.046	0.046	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.053	-0.029	19.947	-0.216	-0.216	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.917	-0.971	23.688	-10.548	-10.548	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.062	-0.036	25.895	0.167	0.167	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.023	-0.017	20.752	0.100	0.100	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.007	0.005	24.771	0.061	0.061	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.013	0.014	26.221	0.222	0.222	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.006	-0.003	26.726	0.208	0.208	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.053	0.019	26.121	0.051	0.051	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.058	-0.014	26.859	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.014	0.004	30.098	0.055	0.055	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.033	0.019	26.206	0.307	0.307	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.839	0.906	26.508	12.129	12.129	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.009	0.009	29.884	0.206	0.206	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.003	-0.018	33.646	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.019	-0.004	35.087	0.161	0.161	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.010	-0.001	37.268	0.080	0.080	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.024	-0.014	38.478	0.245	0.245	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.900	0.973	31.804	9.689	9.689	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.006	0.007	37.238	0.180	0.180	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.013	0.003	37.954	-0.221	-0.221	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.028	-0.007	38.417	-0.123	-0.123	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.043	0.028	33.125	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.001	0.014	31.070	0.181	0.181	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.011	-0.007	31.885	-0.351	-0.351	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.014	0.011	27.229	0.122	0.122	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.034	-0.018	31.881	0.127	0.127	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.028	0.007	34.680	-0.179	-0.179	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.023	0.018	35.538	0.136	0.136	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.050	-0.019	37.932	0.162	0.162	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.962	-0.974	39.274	-7.871	-7.871	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.048	-0.025	42.004	0.113	0.113	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.044	-0.048	44.432	-0.085	-0.085	0.000	0.000	0.000	0.000
148	A	148	VAL	-1	-0.911	-0.923	46.258	-6.429	-6.429	0.000	0.000	0.000	0.000

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