FMO DATABASE

FMODB ID: ZYJMN

Calculation Name: 3BNW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BNW

Chain ID: A

ChEMBL ID:

UniProt ID: Q38DG4

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	172
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1796341.618867
FMO2-HF: Nuclear repulsion	1728191.569778
FMO2-HF: Total energy	-68150.049089
FMO2-MP2: Total energy	-68349.089014

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(A:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-18.142	-7.754	8.513	-6.48	-12.42	-0.031

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.026

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	2	ARG	1	0.930	0.966	3.558	0.077	1.521	0.010	-0.648	-0.807	0.002
4	A	3	GLN	0	0.010	0.012	3.975	1.018	1.170	-0.001	-0.013	-0.137	0.000
5	A	4	THR	0	0.015	-0.006	7.533	0.416	0.416	0.000	0.000	0.000	0.000
6	A	5	GLY	0	0.019	0.012	10.950	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.010	-0.008	12.712	0.065	0.065	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.036	0.001	10.958	0.025	0.025	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.010	-0.015	13.093	0.053	0.053	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.018	0.026	14.612	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.022	0.028	15.594	0.080	0.080	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.010	-0.009	18.316	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.008	0.006	19.241	0.011	0.011	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.886	0.962	21.758	0.277	0.277	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.058	0.013	24.465	0.012	0.012	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.932	0.976	25.096	0.186	0.186	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.013	0.032	23.203	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.010	0.003	24.676	0.036	0.036	0.000	0.000	0.000	0.000
19	A	18	HIS	0	0.080	0.023	24.717	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.049	-0.030	25.581	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.806	0.903	19.356	0.359	0.359	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.096	0.074	25.460	0.003	0.003	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.791	0.872	25.344	0.180	0.180	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.068	0.031	23.435	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.003	0.005	24.514	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	SER	0	0.008	-0.018	21.353	0.014	0.014	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.008	0.000	23.777	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.023	-0.003	18.746	0.007	0.007	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.006	0.022	21.817	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	PHE	0	-0.002	-0.006	15.237	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.033	0.019	16.100	0.022	0.022	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.025	-0.019	19.131	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.018	0.023	20.513	0.017	0.017	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.033	0.006	19.811	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.013	0.021	19.177	0.036	0.036	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.055	-0.025	22.447	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.013	-0.005	21.439	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.817	-0.921	25.824	-0.251	-0.251	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.924	0.937	27.410	0.192	0.192	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.882	-0.925	28.036	-0.301	-0.301	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.076	0.029	23.526	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	41	MET	0	-0.092	-0.054	23.338	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.957	-0.976	22.920	-0.321	-0.321	0.000	0.000	0.000	0.000
44	A	43	CYS	0	0.020	0.019	22.866	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.010	-0.008	18.369	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.041	-0.013	18.191	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.033	-0.017	17.509	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.044	-0.039	13.862	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.900	0.964	13.742	0.348	0.348	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.079	-0.053	12.779	0.027	0.027	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.005	0.006	8.728	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.006	0.002	6.665	0.241	0.241	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.014	-0.009	7.384	-0.738	-0.738	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.005	-0.022	6.270	0.318	0.318	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.034	0.013	9.855	0.076	0.076	0.000	0.000	0.000	0.000
56	A	55	TRP	0	-0.010	0.006	13.045	0.053	0.053	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.035	0.004	16.369	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.029	-0.001	18.707	0.050	0.050	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.035	0.015	21.911	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	59	SER	0	0.012	-0.002	24.439	0.027	0.027	0.000	0.000	0.000	0.000
61	A	60	GLN	0	0.005	0.002	28.147	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.044	0.020	27.811	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.024	0.013	30.569	0.012	0.012	0.000	0.000	0.000	0.000
64	A	63	GLY	0	-0.020	-0.003	33.290	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.883	0.938	29.963	0.108	0.108	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.864	-0.926	32.741	-0.122	-0.122	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.836	0.897	33.981	0.083	0.083	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.907	-0.931	30.288	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.043	-0.023	28.114	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.003	-0.006	24.289	0.013	0.013	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.031	0.021	21.829	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	71	PRO	0	-0.006	-0.006	20.091	0.021	0.021	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.019	-0.018	17.264	0.029	0.029	0.000	0.000	0.000	0.000
74	A	73	PRO	0	0.025	0.010	12.571	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	74	PHE	0	-0.049	-0.017	12.906	0.045	0.045	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.081	0.044	8.655	-0.201	-0.201	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.014	-0.013	10.225	0.310	0.310	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.005	0.007	10.918	-0.352	-0.352	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.017	0.027	12.672	0.169	0.169	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.062	0.008	14.738	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.016	0.024	17.043	0.025	0.025	0.000	0.000	0.000	0.000
82	A	81	ASN	0	-0.006	-0.018	19.523	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.026	0.008	22.586	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	GLN	0	0.024	0.015	26.135	0.024	0.024	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.039	-0.021	28.523	0.007	0.007	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.861	-0.932	31.055	-0.139	-0.139	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.826	-0.886	27.508	-0.237	-0.237	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.793	0.866	23.688	0.186	0.186	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.013	-0.017	23.785	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.049	-0.018	18.581	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.014	-0.001	19.458	0.042	0.042	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.030	0.005	16.492	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.810	-0.869	15.658	-0.425	-0.425	0.000	0.000	0.000	0.000
94	A	93	PRO	0	-0.008	0.000	14.676	-0.123	-0.123	0.000	0.000	0.000	0.000
95	A	94	TYR	0	-0.059	-0.064	11.264	0.065	0.065	0.000	0.000	0.000	0.000
96	A	95	PHE	0	0.000	-0.002	13.192	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.074	-0.021	9.559	0.062	0.062	0.000	0.000	0.000	0.000
98	A	97	HIS	0	-0.016	-0.029	13.940	0.083	0.083	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.946	-0.960	17.587	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.006	0.000	19.578	0.016	0.016	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.002	0.002	23.086	0.017	0.017	0.000	0.000	0.000	0.000
102	A	101	TRP	0	-0.053	-0.038	24.704	0.010	0.010	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.881	-0.931	24.102	-0.191	-0.191	0.000	0.000	0.000	0.000
104	A	103	PHE	0	-0.016	-0.023	20.681	0.013	0.013	0.000	0.000	0.000	0.000
105	A	104	TYR	0	0.000	-0.006	24.555	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.028	-0.023	27.870	0.018	0.018	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.023	0.008	26.538	0.009	0.009	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.045	-0.022	26.656	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.002	0.003	20.316	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.897	0.954	22.544	0.252	0.252	0.000	0.000	0.000	0.000
111	A	110	ILE	0	0.002	-0.002	16.223	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.019	0.017	16.749	0.021	0.021	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.014	-0.004	12.555	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.021	-0.031	12.247	0.049	0.049	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.017	0.014	8.835	0.046	0.046	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.893	-0.949	6.728	-2.053	-2.053	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.048	-0.022	2.012	-2.702	-2.112	2.100	-0.794	-1.896	-0.003
118	A	117	ARG	1	0.851	0.907	2.554	-1.481	0.464	1.483	-1.593	-1.834	-0.015
119	A	118	SER	0	0.040	0.029	4.626	0.076	0.135	-0.001	-0.014	-0.044	0.000
120	A	119	MET	0	-0.014	-0.008	7.875	0.031	0.031	0.000	0.000	0.000	0.000
121	A	120	GLY	0	-0.028	0.001	10.461	0.108	0.108	0.000	0.000	0.000	0.000
122	A	121	SER	0	0.009	-0.007	11.323	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.011	-0.006	9.362	0.128	0.128	0.000	0.000	0.000	0.000
124	A	123	HIS	0	0.029	0.027	14.694	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	124	SER	0	0.015	0.001	15.938	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.063	0.018	15.545	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.017	-0.010	14.390	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.028	0.030	11.736	0.087	0.087	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.012	0.019	10.091	0.070	0.070	0.000	0.000	0.000	0.000
130	A	129	VAL	0	0.015	-0.003	9.756	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.867	-0.936	8.823	0.844	0.844	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.029	-0.004	5.485	0.608	0.608	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.018	0.018	5.009	-1.174	-1.086	-0.001	-0.001	-0.086	0.000
134	A	133	LYS	1	0.886	0.939	6.533	-1.155	-1.155	0.000	0.000	0.000	0.000
135	A	134	SER	0	-0.007	-0.007	2.374	0.519	1.342	0.653	-0.557	-0.920	0.002
136	A	135	ASP	-1	-0.799	-0.896	2.433	-9.153	-8.027	1.874	-1.131	-1.869	-0.017
137	A	136	VAL	0	-0.035	-0.025	3.876	0.823	0.861	-0.001	0.018	-0.055	0.000
138	A	137	GLN	0	0.027	0.001	5.594	-0.294	-0.294	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.036	0.032	2.707	-5.013	-1.035	2.397	-1.712	-4.663	0.000
140	A	139	THR	0	0.003	-0.011	4.725	-0.518	-0.373	0.000	-0.035	-0.109	0.000
141	A	140	ARG	1	0.912	0.951	7.493	0.071	0.071	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.903	-0.946	7.231	1.888	1.888	0.000	0.000	0.000	0.000
143	A	142	MET	0	-0.116	-0.062	6.354	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.028	-0.020	9.360	-0.042	-0.042	0.000	0.000	0.000	0.000
145	A	144	GLN	0	0.047	0.033	12.565	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.875	0.959	9.159	0.632	0.632	0.000	0.000	0.000	0.000
147	A	146	PRO	0	0.024	0.003	14.409	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.018	-0.009	14.892	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.045	0.012	10.791	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	149	GLN	0	0.053	0.033	15.193	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.917	-0.960	17.405	-0.193	-0.193	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.036	-0.027	17.160	0.006	0.006	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.020	-0.002	19.418	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.914	0.958	20.527	0.208	0.208	0.000	0.000	0.000	0.000
155	A	154	HIS	0	0.030	0.026	21.625	0.020	0.020	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.099	0.034	23.849	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.021	-0.017	24.171	0.017	0.017	0.000	0.000	0.000	0.000
158	A	157	PHE	0	-0.077	-0.033	19.624	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.969	-0.991	25.735	-0.178	-0.178	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.019	0.010	28.780	0.017	0.017	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.058	-0.014	30.425	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.028	-0.025	31.279	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.026	-0.008	32.336	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.010	0.011	30.942	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.046	-0.009	28.527	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	165	PRO	0	0.007	-0.003	26.137	0.015	0.015	0.000	0.000	0.000	0.000
167	A	166	TYR	0	-0.064	-0.048	26.272	0.023	0.023	0.000	0.000	0.000	0.000
168	A	167	PHE	0	0.047	0.016	19.855	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.874	-0.940	23.081	-0.292	-0.292	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.828	-0.913	20.752	-0.561	-0.561	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.062	-0.035	18.856	0.039	0.039	0.000	0.000	0.000	0.000
172	A	171	PRO	0	-0.008	0.010	20.150	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)