FMO DATABASE

FMODB ID: K3533

Calculation Name: 1WY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q970G9

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	OptAll
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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1566167.231074
FMO2-HF: Nuclear repulsion	1501634.754034
FMO2-HF: Total energy	-64532.47704
FMO2-MP2: Total energy	-64717.979185

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
-118.712	-117.193	21.436	-10.309	-12.645	0.113

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.788 / q_NPA : -0.904

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	9	ILE	0	0.030	0.007	1.779	-30.924	-32.617	14.747	-6.389	-6.665	0.069
4	A	10	ARG	1	0.908	0.947	2.091	-84.973	-82.213	6.689	-3.781	-5.667	0.044
5	A	11	LYS	1	0.892	0.938	4.320	-38.267	-37.815	0.000	-0.139	-0.313	0.000
6	A	12	LEU	0	0.035	0.028	5.753	-5.375	-5.375	0.000	0.000	0.000	0.000
7	A	13	MET	0	-0.013	-0.009	7.131	-5.458	-5.458	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.839	-0.899	8.238	22.197	22.197	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.009	0.006	9.856	-2.736	-2.736	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.840	0.922	11.639	-22.467	-22.467	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.833	0.920	12.261	-22.898	-22.898	0.000	0.000	0.000	0.000
12	A	18	PHE	0	0.016	0.009	11.791	-1.228	-1.228	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.018	-0.011	15.578	-1.151	-1.151	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.063	-0.023	16.612	-0.805	-0.805	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.887	-0.940	18.282	15.381	15.381	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.001	-0.012	20.349	-0.908	-0.908	0.000	0.000	0.000	0.000
17	A	23	TYR	0	-0.063	-0.005	18.033	-0.539	-0.539	0.000	0.000	0.000	0.000
18	A	24	ILE	0	0.026	0.002	18.085	1.050	1.050	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.793	-0.893	18.544	14.294	14.294	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.864	-0.938	15.690	15.492	15.492	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.022	-0.001	13.905	1.386	1.386	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.009	-0.012	13.933	1.473	1.473	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.871	0.926	13.345	-18.193	-18.193	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.010	0.000	8.633	0.969	0.969	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.027	0.010	10.657	1.946	1.946	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.022	0.003	12.774	0.544	0.544	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.876	-0.928	9.745	22.879	22.879	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.005	0.012	6.284	1.300	1.300	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.042	-0.022	9.881	0.351	0.351	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.891	0.948	12.755	-19.163	-19.163	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.063	-0.036	8.975	0.374	0.374	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.030	-0.013	8.117	2.452	2.452	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.043	0.012	10.203	-1.743	-1.743	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.905	0.940	11.829	-15.411	-15.411	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.046	-0.039	13.185	0.127	0.127	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.939	-0.936	7.026	41.181	41.181	0.000	0.000	0.000	0.000
37	A	43	TYR	0	-0.010	-0.021	8.619	2.053	2.053	0.000	0.000	0.000	0.000
38	A	44	ASN	0	0.024	0.011	9.836	-1.469	-1.469	0.000	0.000	0.000	0.000
39	A	45	TRP	0	0.027	0.001	6.473	-2.924	-2.924	0.000	0.000	0.000	0.000
40	A	46	PHE	0	-0.014	-0.002	10.178	-1.096	-1.096	0.000	0.000	0.000	0.000
41	A	47	ILE	0	0.049	0.021	12.025	-1.092	-1.092	0.000	0.000	0.000	0.000
42	A	48	CYS	0	-0.040	0.002	15.763	-0.238	-0.238	0.000	0.000	0.000	0.000
43	A	49	ASN	0	0.032	0.014	12.625	-1.141	-1.141	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.002	0.008	15.080	-0.438	-0.438	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.011	-0.019	16.449	-0.954	-0.954	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.837	-0.883	18.822	13.692	13.692	0.000	0.000	0.000	0.000
47	A	53	SER	0	-0.068	-0.041	18.240	0.173	0.173	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.031	-0.004	19.525	-0.194	-0.194	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.747	-0.852	21.248	11.236	11.236	0.000	0.000	0.000	0.000
50	A	56	CYS	0	0.056	0.028	24.772	0.023	0.023	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.848	0.915	26.508	-11.665	-11.665	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.052	-0.022	22.825	-0.482	-0.482	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.010	0.011	22.698	0.102	0.102	0.000	0.000	0.000	0.000
54	A	60	PHE	0	0.009	-0.003	23.330	0.401	0.401	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.034	0.020	24.864	0.187	0.187	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.008	0.005	18.662	0.317	0.317	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.028	-0.020	20.861	0.502	0.502	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.861	-0.929	22.697	11.765	11.765	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.786	0.892	21.541	-13.271	-13.271	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.024	-0.023	16.312	0.458	0.458	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.044	0.020	19.005	0.671	0.671	0.000	0.000	0.000	0.000
62	A	68	SER	0	-0.027	-0.014	20.808	0.322	0.322	0.000	0.000	0.000	0.000
63	A	69	TYR	0	0.003	0.015	16.824	-0.150	-0.150	0.000	0.000	0.000	0.000
64	A	70	PHE	0	-0.046	-0.024	13.299	1.272	1.272	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.828	-0.880	17.973	15.227	15.227	0.000	0.000	0.000	0.000
66	A	72	LEU	0	0.057	0.007	19.635	0.329	0.329	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.807	-0.892	21.411	14.024	14.024	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.808	0.876	18.840	-15.282	-15.282	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.004	0.008	20.150	-1.352	-1.352	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.014	-0.032	19.436	-0.450	-0.450	0.000	0.000	0.000	0.000
71	A	78	LEU	0	0.023	0.010	22.002	-0.169	-0.169	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.861	0.941	24.588	-10.675	-10.675	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.016	-0.012	23.261	-0.652	-0.652	0.000	0.000	0.000	0.000
74	A	81	VAL	0	0.015	0.002	23.891	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	82	VAL	0	0.001	-0.004	26.287	-0.370	-0.370	0.000	0.000	0.000	0.000
76	A	83	GLH	0	-0.043	-0.053	28.183	-0.368	-0.368	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.014	0.012	29.315	-0.184	-0.184	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.020	-0.012	32.047	-0.324	-0.324	0.000	0.000	0.000	0.000
79	A	87	ILE	0	-0.019	-0.010	30.017	-0.258	-0.258	0.000	0.000	0.000	0.000
80	A	88	ASN	0	-0.076	-0.046	29.941	-0.215	-0.215	0.000	0.000	0.000	0.000
81	A	89	ASN	0	-0.011	-0.008	33.924	-0.172	-0.172	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.024	-0.007	33.061	-0.166	-0.166	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.002	-0.004	34.516	0.171	0.171	0.000	0.000	0.000	0.000
84	A	92	ASN	0	0.025	0.007	30.107	0.069	0.069	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.763	-0.873	28.705	11.178	11.178	0.000	0.000	0.000	0.000
86	A	94	HIS	0	0.018	-0.001	25.847	0.276	0.276	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.005	-0.003	28.194	0.178	0.178	0.000	0.000	0.000	0.000
88	A	96	ASN	0	0.003	-0.005	30.294	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	97	LYS	1	0.841	0.901	27.085	-11.495	-11.495	0.000	0.000	0.000	0.000
90	A	98	ALA	0	-0.010	0.005	26.880	0.119	0.119	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.002	-0.003	28.075	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.801	-0.872	31.503	9.256	9.256	0.000	0.000	0.000	0.000
93	A	101	ILE	0	-0.020	-0.005	24.901	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	102	LEU	0	-0.029	-0.015	27.484	0.062	0.062	0.000	0.000	0.000	0.000
95	A	103	VAL	0	-0.005	0.001	29.655	-0.131	-0.131	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.035	-0.012	29.375	-0.114	-0.114	0.000	0.000	0.000	0.000
97	A	105	GLN	0	-0.100	-0.068	23.735	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.027	0.016	29.015	0.074	0.074	0.000	0.000	0.000	0.000
99	A	107	LYS	1	0.846	0.937	25.559	-12.168	-12.168	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.791	0.850	30.913	-8.074	-8.074	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.789	-0.882	30.691	10.265	10.265	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.771	0.861	27.693	-10.758	-10.758	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.027	0.009	31.567	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	112	GLU	-1	-0.779	-0.867	34.212	8.086	8.086	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.892	-0.925	31.436	10.064	10.064	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.001	0.008	31.285	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.026	0.010	35.119	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	116	ARG	1	0.942	0.943	36.602	-8.604	-8.604	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.873	-0.886	33.691	9.313	9.313	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.002	-0.014	37.063	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.004	0.010	39.605	-0.226	-0.226	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.805	0.902	36.307	-8.851	-8.851	0.000	0.000	0.000	0.000
113	A	121	ASN	0	-0.002	-0.019	38.453	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.025	-0.003	41.561	0.036	0.036	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.874	-0.937	41.197	7.137	7.137	0.000	0.000	0.000	0.000
116	A	124	VAL	0	-0.042	-0.001	38.475	0.037	0.037	0.000	0.000	0.000	0.000
117	A	125	SER	0	0.040	0.017	40.021	-0.237	-0.237	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.047	0.008	42.073	0.090	0.090	0.000	0.000	0.000	0.000
119	A	127	SER	0	0.012	0.010	40.579	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	128	ILE	0	0.033	0.021	36.671	0.104	0.104	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.009	0.006	39.116	0.086	0.086	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.033	0.006	41.762	0.005	0.005	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.016	-0.001	37.098	0.004	0.004	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.017	0.001	35.093	0.107	0.107	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.002	0.015	38.044	0.011	0.011	0.000	0.000	0.000	0.000
126	A	134	ASN	0	-0.019	-0.024	40.931	-0.160	-0.160	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.012	-0.001	35.559	0.016	0.016	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.020	-0.004	37.631	0.067	0.067	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.885	0.943	39.358	-7.125	-7.125	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.777	0.857	34.967	-8.952	-8.952	0.000	0.000	0.000	0.000
131	A	139	VAL	0	-0.039	-0.011	35.409	0.172	0.172	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.040	0.034	38.858	0.006	0.006	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.839	-0.911	41.305	7.375	7.375	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.825	-0.939	43.056	7.174	7.174	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.921	0.988	45.770	-6.645	-6.645	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.835	-0.917	42.111	7.409	7.409	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.028	-0.008	42.852	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	146	THR	0	-0.024	-0.025	44.189	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	147	THR	0	-0.021	-0.017	46.332	-0.133	-0.133	0.000	0.000	0.000	0.000
140	A	148	LEU	0	-0.018	-0.009	41.096	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.006	0.005	45.243	0.010	0.010	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.032	0.017	47.497	-0.102	-0.102	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.786	-0.870	46.606	6.498	6.498	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.000	-0.008	45.723	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	153	CYS	0	-0.094	-0.032	47.563	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.813	0.886	50.401	-6.504	-6.504	0.000	0.000	0.000	0.000
147	A	155	LYS	1	0.786	0.893	44.879	-7.183	-7.183	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.013	0.018	49.995	0.020	0.020	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.930	-0.960	46.849	6.628	6.628	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.898	0.925	49.912	-6.217	-6.217	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.816	-0.907	48.584	6.270	6.270	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.021	-0.012	47.809	0.015	0.015	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.034	-0.026	52.821	-0.187	-0.187	0.000	0.000	0.000	0.000
154	A	163	ALA	0	-0.006	-0.006	49.454	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	164	VAL	0	-0.010	-0.011	50.933	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	165	ASN	0	-0.033	-0.026	53.075	-0.090	-0.090	0.000	0.000	0.000	0.000
157	A	166	THR	0	-0.051	-0.014	53.343	-0.129	-0.129	0.000	0.000	0.000	0.000
158	A	167	LEU	0	-0.072	-0.011	50.818	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)