FMO DATABASE

FMODB ID: JL569

Calculation Name: 1W74-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W74

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHW3

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1667364.540704
FMO2-HF: Nuclear repulsion	1604488.182112
FMO2-HF: Total energy	-62876.358592
FMO2-MP2: Total energy	-63062.764943

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-7.926	-1.874	2.116	-2.506	-5.658	-0.014

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.002

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	14	THR	0	-0.005	-0.002	3.822	-1.399	0.057	-0.020	-0.723	-0.713	0.002
4	A	15	ALA	0	-0.007	-0.002	6.748	0.040	0.040	0.000	0.000	0.000	0.000
5	A	16	THR	0	-0.060	-0.020	8.590	0.253	0.253	0.000	0.000	0.000	0.000
6	A	17	ALA	0	0.019	0.013	10.876	-0.123	-0.123	0.000	0.000	0.000	0.000
7	A	18	THR	0	-0.021	-0.011	13.455	0.092	0.092	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.008	0.008	16.209	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	20	HIS	1	0.821	0.880	18.562	-0.196	-0.196	0.000	0.000	0.000	0.000
10	A	21	THR	0	-0.013	-0.019	21.143	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	22	ASN	0	0.091	0.049	23.770	0.014	0.014	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.775	0.866	24.953	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	24	GLY	0	0.029	0.020	22.936	0.010	0.010	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.806	-0.874	18.847	0.238	0.238	0.000	0.000	0.000	0.000
15	A	26	ILE	0	-0.007	-0.012	14.674	0.022	0.022	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.926	0.970	13.065	-0.603	-0.603	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.017	-0.023	9.516	0.069	0.069	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.009	0.009	5.232	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.007	-0.001	7.041	-0.203	-0.203	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.011	-0.001	2.499	-1.970	-0.567	1.098	-0.607	-1.893	-0.003
21	A	32	GLY	0	0.021	0.005	5.231	-0.148	-0.064	-0.001	-0.001	-0.081	0.000
22	A	33	ASN	0	0.008	-0.005	4.387	0.475	0.582	-0.001	-0.005	-0.102	0.000
23	A	34	HIS	0	-0.065	-0.025	2.735	-3.478	-1.248	1.037	-1.087	-2.180	-0.013
24	A	35	ALA	0	0.019	0.012	7.046	0.232	0.232	0.000	0.000	0.000	0.000
25	A	36	PRO	0	0.029	0.024	9.731	0.118	0.118	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.947	0.964	11.541	0.347	0.347	0.000	0.000	0.000	0.000
27	A	38	THR	0	-0.015	-0.050	12.123	0.083	0.083	0.000	0.000	0.000	0.000
28	A	39	VAL	0	-0.003	0.009	8.651	0.087	0.087	0.000	0.000	0.000	0.000
29	A	40	ALA	0	0.001	0.010	12.104	0.078	0.078	0.000	0.000	0.000	0.000
30	A	41	ASN	0	-0.026	-0.002	14.994	0.058	0.058	0.000	0.000	0.000	0.000
31	A	42	PHE	0	0.000	-0.003	14.145	0.032	0.032	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.042	0.011	13.617	0.037	0.037	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.031	0.008	16.462	0.022	0.022	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.044	-0.023	19.548	0.016	0.016	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.033	-0.017	18.461	0.012	0.012	0.000	0.000	0.000	0.000
36	A	47	GLN	0	-0.003	-0.007	18.834	0.032	0.032	0.000	0.000	0.000	0.000
37	A	48	GLY	0	-0.010	0.015	22.041	0.003	0.003	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.053	-0.022	21.793	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.832	0.927	21.346	0.090	0.090	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.899	-0.937	23.634	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.098	-0.070	25.435	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	53	SER	0	0.041	0.014	27.451	0.004	0.004	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.073	-0.033	29.016	0.003	0.003	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.020	-0.021	31.328	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	56	ASN	0	0.021	0.017	28.243	0.000	0.000	0.000	0.000	0.000	0.000
46	A	57	ALA	0	-0.007	-0.013	27.405	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	58	SER	0	-0.033	-0.002	29.374	0.006	0.006	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.031	-0.006	32.016	0.000	0.000	0.000	0.000	0.000	0.000
49	A	60	GLY	0	-0.013	0.004	33.014	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.003	-0.015	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.015	-0.003	30.145	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.055	0.033	28.449	0.006	0.006	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.030	0.016	24.318	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.027	-0.009	23.337	0.000	0.000	0.000	0.000	0.000	0.000
55	A	66	TYR	0	-0.066	-0.073	19.023	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	67	ASP	-1	-0.847	-0.917	23.924	0.079	0.079	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.026	0.010	26.110	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	69	ALA	0	-0.035	-0.007	24.399	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	70	VAL	0	-0.001	0.002	25.850	0.010	0.010	0.000	0.000	0.000	0.000
60	A	71	PHE	0	-0.027	-0.026	19.155	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	72	HIS	0	-0.021	-0.017	24.810	0.008	0.008	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.897	0.952	23.635	0.008	0.008	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.022	0.007	23.869	0.005	0.005	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.006	0.021	23.780	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	76	GLN	0	0.044	0.002	23.339	0.008	0.008	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.010	0.003	21.688	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.034	-0.010	19.788	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	79	MET	0	-0.056	-0.025	18.320	0.004	0.004	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.017	0.028	18.700	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	81	GLN	0	0.074	0.010	19.308	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.005	0.006	21.036	0.006	0.006	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.035	0.028	21.731	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.768	-0.855	22.726	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	85	PRO	0	0.026	0.025	26.010	0.008	0.008	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.019	-0.026	28.280	0.004	0.004	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.045	0.028	28.880	0.003	0.003	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.089	-0.065	29.932	0.001	0.001	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.024	0.019	27.491	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.918	0.956	28.058	0.009	0.009	0.000	0.000	0.000	0.000
80	A	91	GLY	0	-0.003	0.010	29.030	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.012	-0.005	25.601	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	93	PRO	0	0.007	0.013	23.175	0.007	0.007	0.000	0.000	0.000	0.000
83	A	94	GLY	0	0.024	0.019	26.378	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.042	-0.042	21.457	0.002	0.002	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.953	0.987	24.175	0.093	0.093	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.061	-0.033	16.333	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.000	-0.010	19.119	0.004	0.004	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.804	-0.895	16.540	-0.226	-0.226	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.791	-0.875	12.365	-0.502	-0.502	0.000	0.000	0.000	0.000
90	A	101	PHE	0	-0.029	-0.011	11.836	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	102	HIS	0	0.063	0.033	6.657	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.027	-0.017	9.319	0.025	0.025	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.899	-0.957	4.056	-2.193	-1.910	0.001	-0.042	-0.241	0.000
94	A	105	LEU	0	-0.051	-0.012	3.581	-0.322	-0.046	0.004	-0.034	-0.245	0.000
95	A	106	GLN	0	-0.038	-0.033	6.804	0.154	0.154	0.000	0.000	0.000	0.000
96	A	107	PHE	0	0.007	-0.016	9.076	0.031	0.031	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.908	-0.948	9.017	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.840	0.916	4.772	-0.544	-0.495	-0.001	-0.001	-0.047	0.000
99	A	110	PRO	0	-0.024	0.004	11.181	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	111	TYR	0	-0.029	-0.047	10.943	0.062	0.062	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.001	0.011	7.250	0.085	0.085	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.010	0.008	10.066	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.017	-0.005	10.942	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.008	0.014	13.354	0.044	0.044	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.022	-0.011	16.488	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	117	ASN	0	-0.051	-0.041	19.133	0.006	0.006	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.024	0.015	22.038	0.010	0.010	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.015	0.013	23.367	0.003	0.003	0.000	0.000	0.000	0.000
109	A	120	PRO	0	-0.022	-0.012	21.714	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.009	0.017	21.405	0.011	0.011	0.000	0.000	0.000	0.000
111	A	122	THR	0	-0.065	-0.065	22.314	0.016	0.016	0.000	0.000	0.000	0.000
112	A	123	ASN	0	-0.018	-0.004	18.233	0.027	0.027	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.063	0.015	20.827	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.004	-0.018	20.534	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	126	GLN	0	-0.021	0.005	20.321	0.016	0.016	0.000	0.000	0.000	0.000
116	A	127	PHE	0	0.004	0.009	16.264	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	128	PHE	0	-0.037	-0.028	15.833	0.016	0.016	0.000	0.000	0.000	0.000
118	A	129	ILE	0	0.037	0.018	13.431	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	130	THR	0	-0.024	-0.005	13.163	0.010	0.010	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.026	0.014	14.988	0.042	0.042	0.000	0.000	0.000	0.000
121	A	132	GLY	0	0.026	0.009	16.374	0.011	0.011	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.842	0.915	13.418	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	134	THR	0	0.029	0.008	15.107	0.008	0.008	0.000	0.000	0.000	0.000
124	A	135	PRO	0	0.067	0.030	15.502	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.011	0.007	16.551	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.017	0.012	16.057	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	138	ASN	0	0.064	0.025	13.289	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.908	0.952	14.233	0.323	0.323	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.892	0.962	15.944	0.153	0.153	0.000	0.000	0.000	0.000
130	A	141	HIS	0	-0.007	0.007	15.487	0.022	0.022	0.000	0.000	0.000	0.000
131	A	142	THR	0	0.007	0.007	11.957	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	143	ILE	0	0.023	0.029	7.361	0.056	0.056	0.000	0.000	0.000	0.000
133	A	144	PHE	0	-0.024	-0.033	8.186	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	145	GLY	0	0.036	0.007	7.092	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.798	-0.872	4.651	0.599	0.763	-0.001	-0.006	-0.156	0.000
136	A	147	VAL	0	-0.033	-0.007	7.825	0.199	0.199	0.000	0.000	0.000	0.000
137	A	148	ILE	0	-0.008	-0.002	7.920	0.052	0.052	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.800	-0.866	9.899	0.566	0.566	0.000	0.000	0.000	0.000
139	A	150	ALA	0	0.043	-0.001	13.414	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.964	-0.982	15.724	0.250	0.250	0.000	0.000	0.000	0.000
141	A	152	SER	0	0.023	-0.021	14.731	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	153	GLN	0	-0.050	-0.025	11.323	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.941	0.975	15.947	-0.307	-0.307	0.000	0.000	0.000	0.000
144	A	155	VAL	0	0.025	0.042	19.470	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	156	VAL	0	0.010	0.004	15.730	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.822	-0.897	18.552	0.133	0.133	0.000	0.000	0.000	0.000
147	A	158	ALA	0	-0.035	-0.005	20.569	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	159	ILE	0	0.004	-0.002	21.171	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	160	SER	0	-0.062	-0.053	21.142	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	161	LYS	1	0.830	0.905	22.896	-0.147	-0.147	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.030	0.012	26.337	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	163	ALA	0	0.005	0.007	28.625	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.011	-0.004	28.734	0.002	0.002	0.000	0.000	0.000	0.000
154	A	165	ASP	-1	-0.843	-0.921	32.044	0.017	0.017	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.014	-0.016	33.481	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.122	-0.062	33.099	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.880	-0.942	28.114	0.006	0.006	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.897	0.942	28.642	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.032	-0.017	27.568	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.031	-0.023	30.542	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.857	-0.900	31.896	0.072	0.072	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.022	-0.009	30.625	0.004	0.004	0.000	0.000	0.000	0.000
163	A	174	VAL	0	0.050	0.034	24.362	0.007	0.007	0.000	0.000	0.000	0.000
164	A	175	VAL	0	-0.011	-0.018	26.602	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.010	-0.024	20.819	0.016	0.016	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.924	-0.961	24.107	0.096	0.096	0.000	0.000	0.000	0.000
167	A	178	SER	0	0.021	0.015	23.667	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.020	-0.023	17.501	0.017	0.017	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.008	0.026	17.934	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	181	ILE	0	0.009	0.004	14.332	0.037	0.037	0.000	0.000	0.000	0.000
171	A	182	SER	0	0.005	0.005	11.949	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)