FMO DATABASE

FMODB ID: 72J9K

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	OptHSide
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	-1759849.17999
FMO2-HF: Nuclear repulsion	1693808.174235
FMO2-HF: Total energy	-66041.005755
FMO2-MP2: Total energy	-66234.958101

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.
-204.809	-199.656	16.279	-11.072	-10.358	0.094

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 : -0.800 / q_NPA : -0.884

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	-0.070	-0.051	3.741	-2.344	0.511	-0.010	-1.539	-1.306	0.010
4	A	5	VAL	0	-0.004	0.002	6.075	0.605	0.605	0.000	0.000	0.000	0.000
5	A	6	TYR	0	-0.005	-0.019	8.216	-3.462	-3.462	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.780	-0.912	11.756	17.961	17.961	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.030	-0.035	15.089	0.227	0.227	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.950	-0.968	17.822	13.599	13.599	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.089	-0.041	15.361	-0.360	-0.360	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.015	0.019	15.442	0.197	0.197	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.949	0.977	8.862	-23.704	-23.704	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.037	0.025	10.586	-1.688	-1.688	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.045	-0.018	11.558	0.777	0.777	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.001	-0.018	11.879	-0.671	-0.671	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.865	0.907	13.391	-17.334	-17.334	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.023	0.009	15.818	-1.052	-1.052	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.951	0.972	17.505	-11.840	-11.840	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.001	0.006	15.578	0.050	0.050	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.035	0.015	18.941	-0.135	-0.135	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.007	0.007	16.827	0.465	0.465	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.016	-0.008	19.300	-0.796	-0.796	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.045	-0.042	19.660	1.173	1.173	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.010	-0.028	18.363	-0.465	-0.465	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.028	0.013	20.491	-0.266	-0.266	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.805	-0.873	23.350	12.203	12.203	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.031	0.032	24.238	-0.446	-0.446	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.027	0.002	25.369	-0.192	-0.192	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.052	0.019	23.864	0.718	0.718	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.025	-0.006	20.792	-0.175	-0.175	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.725	-0.823	24.511	10.074	10.074	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.008	-0.011	27.127	0.380	0.380	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.042	-0.028	29.458	-0.380	-0.380	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.030	0.023	32.239	0.235	0.235	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.085	-0.057	31.107	0.020	0.020	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.037	0.014	34.305	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.025	-0.018	36.543	-0.291	-0.291	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.735	-0.797	32.504	10.005	10.005	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.079	0.037	37.310	-0.160	-0.160	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.003	-0.018	37.803	0.241	0.241	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.948	-0.972	38.094	7.566	7.566	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.983	-0.989	35.507	9.080	9.080	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.072	-0.011	32.709	0.189	0.189	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.022	0.000	30.866	0.294	0.294	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.013	-0.014	28.624	0.528	0.528	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.026	-0.003	23.040	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.029	-0.023	25.604	0.178	0.178	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.855	0.914	23.889	-12.448	-12.448	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.035	-0.047	25.956	-0.562	-0.562	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.013	-0.015	29.052	0.116	0.116	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.817	0.869	32.022	-9.996	-9.996	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.002	0.004	31.122	0.046	0.046	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.006	0.023	28.984	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.021	-0.029	25.378	0.459	0.459	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.002	0.009	25.480	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.000	0.016	22.552	0.599	0.599	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.027	-0.020	19.033	-0.128	-0.128	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.003	-0.014	18.702	0.257	0.257	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.001	0.012	12.364	0.230	0.230	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.027	-0.025	14.197	-0.497	-0.497	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.058	0.042	11.125	0.399	0.399	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.883	-0.935	12.344	18.053	18.053	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.818	-0.893	12.994	17.676	17.676	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.850	0.908	14.568	-16.695	-16.695	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.023	0.007	16.115	-1.153	-1.153	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.059	-0.004	15.819	0.839	0.839	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.033	0.019	14.046	-0.348	-0.348	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.020	-0.001	13.443	1.175	1.175	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.058	0.028	8.496	-0.504	-0.504	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.941	0.970	10.658	-17.843	-17.843	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.050	-0.048	8.858	-1.227	-1.227	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.002	0.018	7.914	0.781	0.781	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.001	0.006	2.739	-2.257	-1.242	0.228	-0.376	-0.866	0.001
73	A	74	GLU	-1	-0.763	-0.877	2.823	46.820	49.380	0.501	-1.268	-1.793	0.013
74	A	75	ASN	0	-0.056	-0.048	1.714	-32.122	-33.547	15.562	-7.873	-6.263	0.070
75	A	76	MET	0	-0.021	0.025	4.746	-6.887	-6.801	-0.001	-0.011	-0.074	0.000
76	A	77	ARG	1	0.841	0.912	6.408	-25.434	-25.434	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.001	-0.006	8.950	-1.573	-1.573	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.878	0.933	12.331	-18.326	-18.326	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.022	0.015	14.302	0.397	0.397	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.016	0.017	17.547	-0.882	-0.882	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.054	0.026	21.105	0.399	0.399	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.001	0.000	22.486	-0.274	-0.274	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.030	-0.020	24.446	-0.202	-0.202	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.833	-0.872	27.915	9.738	9.738	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.003	-0.018	30.699	0.168	0.168	0.000	0.000	0.000	0.000
86	A	87	HIS	1	0.903	0.947	28.169	-10.538	-10.538	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.867	0.921	27.460	-9.318	-9.318	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.023	0.008	25.305	-0.267	-0.267	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.792	-0.865	25.464	11.028	11.028	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.052	-0.041	20.803	0.604	0.604	0.000	0.000	0.000	0.000
91	A	92	TRP	0	0.010	0.004	18.093	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.051	-0.030	21.023	0.352	0.352	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.043	0.020	19.256	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.002	0.008	22.470	-0.164	-0.164	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.855	-0.923	25.804	12.611	12.611	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.017	-0.002	27.037	-0.450	-0.450	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.031	0.056	29.846	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.016	-0.028	32.867	-0.141	-0.141	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.839	-0.926	30.100	10.170	10.170	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.023	0.012	27.223	0.258	0.258	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.059	-0.043	21.438	0.763	0.763	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.011	0.015	23.792	0.231	0.231	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.041	-0.015	19.631	0.135	0.135	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.862	0.928	23.652	-11.241	-11.241	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.040	-0.004	25.196	0.629	0.629	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.041	-0.024	24.437	-0.207	-0.207	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.042	-0.034	26.539	-0.274	-0.274	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.845	0.921	29.391	-10.695	-10.695	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.003	-0.029	29.721	-0.343	-0.343	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.027	0.014	30.202	0.289	0.289	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.013	-0.023	29.514	0.086	0.086	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.051	0.028	24.791	0.051	0.051	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.002	-0.001	20.856	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.961	0.985	20.215	-13.874	-13.874	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.024	-0.010	17.048	0.312	0.312	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.083	-0.018	13.308	-0.651	-0.651	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.015	0.016	13.259	0.343	0.343	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.002	0.001	7.614	0.393	0.393	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.002	-0.001	7.900	-2.992	-2.992	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.039	0.010	5.704	2.018	2.018	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.814	0.859	4.596	-62.989	-62.927	-0.001	-0.005	-0.056	0.000
122	A	123	GLY	0	-0.041	-0.019	8.671	-0.484	-0.484	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.041	-0.034	12.307	-2.167	-2.167	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.056	0.024	12.779	2.376	2.376	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.021	0.010	14.795	-0.488	-0.488	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.067	0.040	13.300	1.418	1.418	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.883	0.937	12.459	-19.110	-19.110	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.011	0.012	12.911	-1.235	-1.235	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.002	0.000	7.554	0.320	0.320	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.974	1.012	10.400	-30.992	-30.992	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.015	-0.013	11.264	2.500	2.500	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.008	0.011	9.092	-1.061	-1.061	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.033	0.004	12.651	0.093	0.093	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.056	-0.029	10.940	0.336	0.336	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.038	0.016	13.763	-0.293	-0.293	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.044	-0.046	16.129	0.901	0.901	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.003	0.008	16.900	-0.767	-0.767	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.005	0.008	16.615	-1.200	-1.200	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.003	0.009	14.135	1.365	1.365	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.882	0.945	13.364	-16.201	-16.201	0.000	0.000	0.000	0.000
141	A	143	ASN	0	0.032	0.012	13.997	2.965	2.965	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.014	0.007	15.655	-1.180	-1.180	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.050	0.021	17.648	0.583	0.583	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.052	-0.026	20.488	-0.327	-0.327	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.011	0.011	24.074	-0.153	-0.153	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.084	-0.043	27.284	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.727	-0.844	30.648	9.780	9.780	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.026	0.001	33.182	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.854	-0.922	36.365	8.780	8.780	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.027	-0.007	34.722	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.864	0.930	31.757	-9.376	-9.376	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.920	0.955	27.382	-10.667	-10.667	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.871	0.915	26.912	-9.943	-9.943	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.002	0.012	20.657	0.333	0.333	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.006	-0.007	22.705	-0.210	-0.210	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.012	-0.019	17.865	0.946	0.946	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.007	-0.027	19.261	-0.742	-0.742	0.000	0.000	0.000	0.000
158	A	160	TYR	0	0.027	-0.014	16.718	0.886	0.886	0.000	0.000	0.000	0.000
159	A	161	GLN	0	0.017	0.000	18.441	0.971	0.971	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.040	0.022	19.250	-0.677	-0.677	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.875	-0.924	18.839	16.838	16.838	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.055	-0.044	15.171	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.009	0.019	17.327	-0.633	-0.633	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.012	-0.001	15.131	1.259	1.259	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.029	-0.023	15.025	-1.395	-1.395	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.850	0.938	15.300	-17.053	-17.053	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.025	0.012	11.766	-0.851	-0.851	0.000	0.000	0.000	0.000
168	A	170	HIS	0	0.049	0.024	16.705	0.035	0.035	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.985	0.991	17.584	-15.259	-15.259	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.003	0.001	19.933	-0.215	-0.215	0.000	0.000	0.000	0.000

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