FMO DATABASE

FMODB ID: MVM5Z

Calculation Name: 1WBA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WBA

Chain ID: A

ChEMBL ID:

UniProt ID: P15465

Base Structure: X-ray

Registration Date: 2023-06-21

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1758159.079038
FMO2-HF: Nuclear repulsion	1692118.631791
FMO2-HF: Total energy	-66040.447247
FMO2-MP2: Total energy	-66234.350739

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-190.881	-179.534	6.773	-8.615	-9.501	0.075

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.837 / q_NPA : -0.940

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	4	PRO	0	-0.063	-0.046	3.418	-0.954	0.832	0.018	-0.930	-0.873	0.002
4	A	5	VAL	0	0.007	0.006	5.820	0.401	0.401	0.000	0.000	0.000	0.000
5	A	6	TYR	0	-0.019	-0.020	7.919	-3.008	-3.008	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.798	-0.913	11.442	17.433	17.433	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.063	-0.053	14.794	0.216	0.216	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.953	-0.983	17.742	13.361	13.361	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.095	-0.035	15.326	-0.312	-0.312	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.025	0.024	15.151	0.485	0.485	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.949	0.975	8.800	-23.068	-23.068	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.032	0.016	10.462	-1.600	-1.600	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.042	-0.027	11.428	0.757	0.757	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.003	-0.016	11.980	-0.523	-0.523	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.869	0.916	13.386	-17.176	-17.176	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.032	0.004	15.761	-1.021	-1.021	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.947	0.973	17.415	-11.715	-11.715	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.032	0.021	15.236	0.119	0.119	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.030	0.018	18.759	-0.372	-0.372	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.017	0.001	16.681	0.432	0.432	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.006	0.002	19.074	-0.751	-0.751	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.043	-0.028	19.772	1.153	1.153	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.003	-0.028	18.495	-0.449	-0.449	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.003	-0.004	20.609	-0.374	-0.374	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.744	-0.849	23.439	11.994	11.994	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.028	0.025	24.350	-0.431	-0.431	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.030	-0.001	25.496	-0.183	-0.183	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.048	0.016	23.644	0.698	0.698	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.031	-0.007	20.711	-0.162	-0.162	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.718	-0.835	24.330	9.978	9.978	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.022	-0.019	27.085	0.376	0.376	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.054	-0.028	29.342	-0.366	-0.366	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.045	0.027	32.221	0.232	0.232	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.085	-0.057	31.460	0.013	0.013	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.036	0.006	34.665	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.004	-0.007	36.913	-0.303	-0.303	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.730	-0.809	32.826	9.864	9.864	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.093	0.047	37.537	-0.154	-0.154	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.013	-0.016	37.736	0.231	0.231	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.972	-0.984	37.998	7.489	7.489	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.998	-0.992	35.812	8.911	8.911	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.079	-0.012	32.629	0.183	0.183	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.025	0.001	30.818	0.283	0.283	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.028	-0.013	28.794	0.502	0.502	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.008	0.003	22.734	-0.128	-0.128	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.035	-0.025	25.809	0.167	0.167	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.829	0.902	23.669	-12.207	-12.207	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.033	-0.043	25.966	-0.548	-0.548	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.001	-0.002	28.918	0.160	0.160	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.818	0.875	31.878	-9.831	-9.831	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.002	0.004	30.996	0.043	0.043	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.004	0.026	28.692	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.014	-0.032	25.160	0.448	0.448	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.003	0.005	25.282	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.010	0.020	22.388	0.578	0.578	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.019	-0.014	18.793	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.002	-0.009	18.620	0.278	0.278	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.007	0.012	12.277	0.153	0.153	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.030	-0.030	14.213	-0.509	-0.509	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.064	0.042	11.230	0.349	0.349	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.939	-0.977	12.475	18.541	18.541	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.837	-0.910	12.823	17.902	17.902	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.834	0.899	14.604	-16.604	-16.604	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.002	-0.001	16.325	-1.112	-1.112	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.069	-0.006	16.119	0.822	0.822	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.030	0.019	14.217	-0.343	-0.343	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.052	0.013	13.854	1.371	1.371	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.062	0.033	8.815	-0.502	-0.502	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.939	0.968	10.915	-17.734	-17.734	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.046	-0.043	8.762	-1.194	-1.194	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.001	0.021	7.764	0.752	0.752	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.006	-0.003	2.696	-2.622	-1.397	0.251	-0.504	-0.971	0.004
73	A	74	GLU	-1	-0.797	-0.906	2.835	48.733	51.698	0.548	-1.484	-2.029	0.013
74	A	75	ASN	0	-0.033	-0.024	2.012	-33.302	-28.024	5.957	-5.693	-5.541	0.056
75	A	76	MET	0	-0.017	0.029	4.951	-5.822	-5.729	-0.001	-0.004	-0.087	0.000
76	A	77	ARG	1	0.882	0.939	6.573	-26.048	-26.048	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.004	-0.004	9.056	-1.544	-1.544	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.938	0.968	12.412	-17.270	-17.270	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.013	0.009	14.249	0.355	0.355	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.008	-0.003	17.533	-0.922	-0.922	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.055	0.027	21.083	0.387	0.387	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.006	-0.006	22.422	-0.252	-0.252	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.039	-0.027	24.372	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.884	-0.916	27.820	9.539	9.539	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.010	-0.031	30.585	0.168	0.168	0.000	0.000	0.000	0.000
86	A	87	HIS	1	0.922	0.963	27.955	-10.383	-10.383	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.946	0.987	27.404	-9.315	-9.315	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.008	0.004	25.308	-0.261	-0.261	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.828	-0.912	25.487	10.938	10.938	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.052	-0.043	20.860	0.615	0.615	0.000	0.000	0.000	0.000
91	A	92	TRP	0	0.005	0.001	18.032	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.056	-0.029	21.055	0.371	0.371	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.050	0.023	19.499	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.007	0.006	22.691	-0.144	-0.144	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.925	-0.969	26.183	12.117	12.117	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.025	-0.015	27.223	-0.449	-0.449	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.032	0.053	30.083	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.012	-0.029	33.093	-0.135	-0.135	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.880	-0.947	30.390	10.034	10.034	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.015	0.007	27.500	0.265	0.265	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.040	-0.033	21.571	0.727	0.727	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.025	0.019	24.130	0.133	0.133	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.041	-0.014	19.931	0.126	0.126	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.877	0.945	23.979	-11.119	-11.119	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.029	-0.006	25.204	0.611	0.611	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.046	-0.031	24.495	-0.197	-0.197	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.044	-0.035	26.583	-0.269	-0.269	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.877	0.962	29.653	-10.471	-10.471	0.000	0.000	0.000	0.000
109	A	110	TYR	0	0.004	-0.023	29.928	-0.337	-0.337	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.021	0.009	30.341	0.295	0.295	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.015	0.000	29.514	0.130	0.130	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.042	0.025	25.002	0.091	0.091	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.004	0.002	20.705	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.959	0.984	20.003	-13.993	-13.993	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.010	-0.017	17.034	0.311	0.311	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.067	-0.004	13.250	-0.640	-0.640	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.017	0.013	13.473	0.317	0.317	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.004	0.006	7.837	0.331	0.331	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.000	0.001	7.847	-2.919	-2.919	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.009	-0.003	5.847	1.774	1.774	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.828	0.886	5.390	-55.094	-55.094	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.039	-0.019	8.734	-0.316	-0.316	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.049	-0.040	12.319	-2.049	-2.049	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.054	0.019	12.904	2.399	2.399	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.021	0.016	14.932	-0.450	-0.450	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.060	0.050	13.587	1.372	1.372	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.887	0.939	12.756	-18.815	-18.815	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.001	0.003	13.137	-0.968	-0.968	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.001	0.000	7.885	0.604	0.604	0.000	0.000	0.000	0.000
130	A	131	LYS	1	1.006	1.022	10.676	-30.063	-30.063	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.023	-0.015	11.286	2.359	2.359	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.022	0.017	9.317	-0.960	-0.960	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.031	0.006	13.015	0.081	0.081	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.065	-0.034	11.101	0.208	0.208	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.035	0.016	13.853	-0.285	-0.285	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.023	-0.040	16.078	0.919	0.919	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.000	0.008	16.735	-0.761	-0.761	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.002	0.010	16.522	-1.135	-1.135	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.005	0.008	14.110	1.325	1.325	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.922	0.969	13.500	-16.248	-16.248	0.000	0.000	0.000	0.000
141	A	143	ASN	0	0.033	0.015	14.584	2.742	2.742	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.007	0.002	15.795	-1.116	-1.116	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.054	0.023	18.074	0.574	0.574	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.048	-0.023	20.788	-0.329	-0.329	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.002	0.005	24.299	-0.163	-0.163	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.073	-0.042	27.622	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.748	-0.861	30.898	9.588	9.588	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.018	-0.008	33.574	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.874	-0.929	36.678	8.462	8.462	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.032	-0.006	34.868	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.852	0.924	31.924	-9.352	-9.352	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.927	0.961	27.362	-10.627	-10.627	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.896	0.943	27.129	-9.852	-9.852	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.009	0.017	20.947	0.300	0.300	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.002	-0.011	23.107	-0.249	-0.249	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.014	-0.002	18.127	0.919	0.919	0.000	0.000	0.000	0.000
157	A	159	SER	0	0.010	-0.003	19.615	-0.454	-0.454	0.000	0.000	0.000	0.000
158	A	160	TYR	0	0.020	-0.011	16.856	0.343	0.343	0.000	0.000	0.000	0.000
159	A	161	GLN	0	0.007	-0.009	18.764	0.953	0.953	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.049	0.001	19.781	-0.660	-0.660	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.898	-0.940	19.195	16.518	16.518	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.050	-0.042	15.239	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.015	0.022	17.395	-0.612	-0.612	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.012	-0.002	15.161	1.209	1.209	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.032	-0.022	15.085	-1.318	-1.318	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.910	0.965	15.426	-16.095	-16.095	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.023	0.012	11.844	-0.800	-0.800	0.000	0.000	0.000	0.000
168	A	170	HIS	0	0.061	0.030	16.436	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.980	0.995	17.697	-14.896	-14.896	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.008	0.003	19.706	-0.146	-0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)