FMO DATABASE

FMODB ID: QMN9Y

Calculation Name: 3QB2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3QB2

Chain ID: A

ChEMBL ID:

UniProt ID: Q2VJ58

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	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1579132.204923
FMO2-HF: Nuclear repulsion	1514496.03134
FMO2-HF: Total energy	-64636.173583
FMO2-MP2: Total energy	-64821.959764

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.
-36.177	-34.601	7.571	-3.987	-5.16	0.017

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 : 0.881 / q_NPA : 0.939

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	LYS	1	0.871	0.906	2.539	39.551	41.127	7.571	-3.987	-5.160	0.017
4	A	4	VAL	0	0.041	0.032	5.476	0.596	0.596	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.004	0.001	9.138	-0.163	-0.163	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.851	0.932	11.651	21.630	21.630	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.025	14.321	0.567	0.567	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.051	0.005	17.222	0.112	0.112	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.853	-0.919	19.961	-12.561	-12.561	0.000	0.000	0.000	0.000
10	A	10	HIS	-1	-0.881	-0.929	16.549	-17.725	-17.725	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.070	0.021	16.816	0.357	0.357	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.005	-0.004	21.611	0.991	0.991	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.942	0.966	20.535	14.302	14.302	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.047	-0.012	18.819	0.341	0.341	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.017	0.006	23.020	0.400	0.400	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.039	0.002	26.994	0.369	0.369	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.869	0.936	26.226	11.539	11.539	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.873	-0.932	30.661	-8.813	-8.813	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.047	-0.028	28.728	-0.421	-0.421	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.005	-0.014	31.182	0.302	0.302	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.069	0.032	31.901	-0.321	-0.321	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.008	-0.010	31.979	-0.249	-0.249	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.813	-0.882	27.830	-10.852	-10.852	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.004	0.002	27.359	-0.497	-0.497	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.859	0.919	28.119	9.047	9.047	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.859	0.950	25.330	10.821	10.821	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.006	-0.008	22.203	-0.582	-0.582	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.012	0.008	23.382	-0.537	-0.537	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.010	0.008	24.765	-0.112	-0.112	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.058	0.025	21.114	-0.385	-0.385	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.034	0.020	19.918	-0.802	-0.802	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.887	-0.942	20.386	-14.558	-14.558	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.957	0.968	12.004	22.164	22.164	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.959	-0.966	17.555	-13.941	-13.941	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.045	-0.051	19.902	0.341	0.341	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.808	0.918	15.208	18.357	18.357	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.027	-0.009	16.721	-0.978	-0.978	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.023	0.011	13.867	0.587	0.587	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.770	0.861	15.747	14.949	14.949	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.864	0.923	9.879	24.758	24.758	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.915	-0.961	11.852	-22.907	-22.907	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.019	-0.017	14.365	0.900	0.900	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.051	0.027	16.543	-0.490	-0.490	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.026	-0.001	18.367	0.681	0.681	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.082	0.052	14.451	0.145	0.145	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.981	-1.006	14.923	-17.559	-17.559	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.026	-0.022	17.168	0.836	0.836	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.043	-0.039	18.285	-0.905	-0.905	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.753	-0.861	17.917	-16.560	-16.560	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.013	-0.023	21.046	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.799	-0.892	22.023	-14.004	-14.004	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.000	0.007	18.476	0.277	0.277	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.011	0.001	21.738	0.228	0.228	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.016	-0.006	23.824	0.385	0.385	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.798	-0.872	23.612	-13.014	-13.014	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.049	-0.032	21.252	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.001	0.000	23.626	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.011	-0.012	24.971	0.449	0.449	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.044	0.017	28.577	0.354	0.354	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.001	0.000	25.913	0.422	0.422	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.020	0.011	28.303	0.252	0.252	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.013	-0.001	30.007	0.369	0.369	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.013	-0.010	31.400	0.332	0.332	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.814	0.902	29.069	10.675	10.675	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.035	0.024	33.686	0.144	0.144	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.020	0.005	32.363	0.182	0.182	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.005	-0.025	34.474	-0.147	-0.147	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.034	0.011	36.616	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.005	0.008	30.511	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.806	0.908	34.046	7.945	7.945	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.049	0.018	36.309	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.016	-0.003	34.557	0.205	0.205	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.011	-0.002	29.457	-0.147	-0.147	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.795	-0.874	33.517	-8.229	-8.229	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.890	-0.947	36.691	-7.819	-7.819	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.027	-0.008	31.968	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.032	0.011	31.094	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.030	0.000	34.369	0.114	0.114	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.865	-0.926	35.733	-8.545	-8.545	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.053	-0.008	28.688	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	-0.033	33.943	0.096	0.096	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.064	-0.037	36.232	0.190	0.190	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.004	0.003	34.520	0.151	0.151	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.018	-0.007	36.801	0.068	0.068	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.050	-0.034	31.492	0.048	0.048	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.026	0.001	31.623	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.015	0.027	24.896	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.815	-0.912	28.709	-10.528	-10.528	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.022	-0.017	30.359	0.061	0.061	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.018	0.013	25.446	0.312	0.312	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.016	-0.009	23.425	0.073	0.073	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.015	0.009	28.180	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.014	-0.018	31.585	0.134	0.134	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.021	-0.017	25.213	0.615	0.615	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.003	-0.019	28.397	-0.284	-0.284	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.046	-0.021	29.449	0.143	0.143	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.016	-0.008	29.513	0.503	0.503	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.018	0.018	26.937	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.723	-0.852	28.637	-9.019	-9.019	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.047	-0.022	31.692	0.356	0.356	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.029	-0.008	25.756	0.233	0.233	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.030	0.010	26.263	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.019	-0.013	30.242	0.132	0.132	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.087	-0.046	33.098	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.006	0.014	28.809	0.067	0.067	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.058	-0.059	26.493	0.116	0.116	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.957	-0.960	33.249	-8.197	-8.197	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.109	-0.053	35.908	0.304	0.304	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.012	0.006	32.776	-0.295	-0.295	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.055	-0.029	33.082	0.262	0.262	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.048	-0.029	32.880	0.259	0.259	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.058	0.036	35.913	-0.243	-0.243	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.018	-0.015	33.066	0.195	0.195	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.009	-0.005	37.654	0.164	0.164	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.821	0.874	34.629	8.911	8.911	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.019	0.019	39.507	-0.100	-0.100	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.018	-0.014	42.036	0.055	0.055	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.037	0.039	35.767	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.042	0.015	38.043	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.042	-0.011	40.044	0.070	0.070	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.025	-0.017	39.846	0.296	0.296	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.074	0.040	35.323	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.039	-0.024	38.745	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.855	0.923	41.992	7.132	7.132	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.048	0.030	38.115	0.088	0.088	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.029	0.014	37.130	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.913	0.965	40.187	6.903	6.903	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.818	-0.904	39.556	-7.828	-7.828	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.039	-0.021	40.317	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.035	0.022	33.701	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.023	-0.017	35.009	-0.324	-0.324	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.861	0.917	34.742	7.463	7.463	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.917	-0.948	35.153	-8.833	-8.833	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.003	0.003	31.160	-0.306	-0.306	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.036	-0.023	30.363	-0.287	-0.287	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.004	0.010	30.892	-0.270	-0.270	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.002	0.002	26.404	0.035	0.035	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.002	-0.006	25.413	-0.205	-0.205	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.790	0.900	26.378	10.899	10.899	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.010	-0.013	28.174	-0.130	-0.130	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.012	0.011	24.893	-0.198	-0.198	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.765	-0.875	23.318	-13.084	-13.084	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.034	-0.028	23.916	-0.197	-0.197	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.000	0.009	24.310	-0.098	-0.098	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.022	0.020	16.141	0.728	0.728	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.013	0.014	20.228	-0.610	-0.610	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.029	-0.027	22.385	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.906	-0.953	19.585	-14.548	-14.548	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.055	-0.041	17.601	-0.727	-0.727	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.085	-0.053	19.391	0.107	0.107	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.029	-0.004	21.516	0.393	0.393	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.933	-0.959	16.416	-18.918	-18.918	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.061	-0.028	19.282	0.353	0.353	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.029	-0.021	21.090	0.600	0.600	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-1.024	-0.997	19.387	-15.156	-15.156	0.000	0.000	0.000	0.000
156	A	156	ARG	0	-0.047	-0.011	16.710	3.022	3.022	0.000	0.000	0.000	0.000

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