FMO DATABASE

FMODB ID: 4N48N

Calculation Name: 1W94-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W94

Chain ID: A

ChEMBL ID:

UniProt ID: O26776

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	155
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1561520.707551
FMO2-HF: Nuclear repulsion	1498624.943169
FMO2-HF: Total energy	-62895.764383
FMO2-MP2: Total energy	-63075.378241

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.
-40.391	-37.653	20.686	-10.048	-13.373	0.013

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 : 0.043 / 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	LEU	0	-0.018	0.013	3.872	-1.621	0.493	-0.013	-1.203	-0.898	0.003
4	A	3	LEU	0	0.007	0.001	7.385	-0.549	-0.549	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.005	-0.030	9.665	-0.431	-0.431	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.016	0.017	13.341	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.058	0.024	16.135	0.040	0.040	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.920	0.956	19.070	-0.626	-0.626	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.876	0.940	22.246	-0.504	-0.504	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.016	0.047	20.020	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.035	-0.019	22.105	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.065	0.009	22.004	0.083	0.083	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.984	1.000	20.740	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.015	-0.017	17.604	0.000	0.000	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.935	0.972	17.132	-0.600	-0.600	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.030	0.021	17.184	0.074	0.074	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.005	0.006	12.448	0.033	0.033	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.022	0.002	12.879	0.028	0.028	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.025	-0.013	12.245	0.123	0.123	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.816	0.911	12.881	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.039	0.027	8.136	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.049	-0.021	8.354	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.941	0.962	8.008	-0.444	-0.444	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.011	0.012	8.615	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	24	MET	0	0.003	0.017	3.302	-0.622	-0.176	0.024	-0.086	-0.384	0.000
26	A	25	GLY	0	-0.015	0.001	5.147	-0.419	-0.319	0.000	-0.004	-0.096	0.000
27	A	26	TRP	0	-0.084	-0.040	1.923	-3.476	-9.052	18.403	-5.733	-7.095	0.043
28	A	27	ARG	1	0.883	0.923	4.849	-5.289	-5.186	0.000	-0.005	-0.097	0.000
29	A	28	TYR	0	-0.003	-0.002	7.480	-0.237	-0.237	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.013	0.014	10.737	-0.280	-0.280	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.010	-0.015	13.765	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.869	0.942	17.257	-1.078	-1.078	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.032	0.006	18.368	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.922	0.934	21.840	-0.547	-0.547	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.071	0.070	16.366	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	35	SER	0	0.024	0.008	20.831	0.013	0.013	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.060	0.009	15.938	0.057	0.057	0.000	0.000	0.000	0.000
38	A	37	ARG	1	1.019	1.012	16.490	-0.555	-0.555	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.850	-0.932	17.266	0.901	0.901	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.078	-0.044	12.872	0.069	0.069	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.004	0.005	12.057	0.216	0.216	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.019	0.004	12.710	0.101	0.101	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.866	-0.921	12.754	1.845	1.845	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.049	-0.029	8.701	0.187	0.187	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.891	0.956	8.609	-0.956	-0.956	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.116	0.051	6.637	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.004	0.001	4.159	-0.511	-0.272	0.000	-0.054	-0.185	0.000
48	A	47	VAL	0	-0.017	-0.007	6.665	0.896	0.896	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.047	0.042	7.476	-0.482	-0.482	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.066	-0.042	9.356	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.021	0.017	11.870	-0.217	-0.217	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.042	-0.041	14.029	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.779	-0.903	17.585	0.411	0.411	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.919	0.965	20.531	-0.223	-0.223	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.027	0.008	23.737	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	55	GLY	0	0.043	0.034	24.390	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.015	0.031	21.866	0.023	0.023	0.000	0.000	0.000	0.000
58	A	57	PRO	0	-0.013	0.002	16.633	0.022	0.022	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.022	-0.008	18.044	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.953	0.980	15.341	-0.433	-0.433	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.027	0.003	9.091	0.151	0.151	0.000	0.000	0.000	0.000
62	A	61	THR	0	0.009	0.004	12.303	-0.208	-0.208	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.005	-0.004	5.870	0.258	0.258	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.024	-0.017	10.073	-0.370	-0.370	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.803	-0.910	9.138	1.521	1.521	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.936	-0.968	8.975	1.243	1.243	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.924	0.962	10.631	-0.644	-0.644	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.071	-0.043	13.141	-0.111	-0.111	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.012	0.008	14.250	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.966	-0.996	13.470	0.695	0.695	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.855	0.913	6.396	-1.231	-1.231	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.087	0.025	12.777	-0.230	-0.230	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.066	-0.023	12.569	0.213	0.213	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.065	0.037	9.584	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.073	-0.041	13.712	0.157	0.157	0.000	0.000	0.000	0.000
76	A	75	PHE	0	0.020	0.000	14.394	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	76	ASN	0	0.055	0.029	17.110	0.128	0.128	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.047	0.001	16.223	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.010	0.000	17.470	0.009	0.009	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.041	-0.032	17.248	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.841	-0.905	19.325	-0.154	-0.154	0.000	0.000	0.000	0.000
82	A	81	MET	0	0.025	-0.001	21.015	0.038	0.038	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.987	1.009	22.355	0.191	0.191	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.915	0.939	17.739	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.051	0.022	14.958	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.987	-0.980	17.259	-0.155	-0.155	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.005	-0.003	11.277	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.046	-0.027	14.363	0.171	0.171	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.865	-0.922	9.975	-1.810	-1.810	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.873	0.932	4.728	0.210	0.347	0.000	-0.006	-0.131	0.000
91	A	90	ALA	0	0.037	0.027	7.414	-0.627	-0.627	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.040	-0.040	2.680	-1.753	-0.774	0.376	-0.311	-1.043	0.000
93	A	92	ARG	1	0.851	0.915	4.527	1.819	1.872	0.000	-0.005	-0.048	0.000
94	A	93	VAL	0	-0.038	-0.034	7.669	0.364	0.364	0.000	0.000	0.000	0.000
95	A	94	SER	0	0.022	0.010	10.205	0.137	0.137	0.000	0.000	0.000	0.000
96	A	95	SER	0	0.023	0.004	13.660	0.107	0.107	0.000	0.000	0.000	0.000
97	A	104	CYS	0	-0.043	-0.012	8.064	-0.384	-0.384	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.036	0.040	14.580	0.097	0.097	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.057	0.029	17.746	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.004	0.005	18.915	0.056	0.056	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.043	-0.045	14.739	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.790	-0.908	13.325	-0.956	-0.956	0.000	0.000	0.000	0.000
103	A	102	GLY	0	-0.024	-0.018	11.718	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.005	-0.009	10.339	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.052	0.034	6.864	-0.991	-0.991	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.075	-0.018	6.982	0.345	0.345	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.017	-0.017	4.244	1.741	1.984	0.000	-0.053	-0.189	0.000
108	A	108	GLY	0	0.005	0.013	2.406	-7.934	-5.846	1.742	-1.720	-2.109	-0.023
109	A	109	LEU	0	-0.073	-0.035	2.908	-8.296	-6.632	0.154	-0.866	-0.953	-0.010
110	A	110	GLU	-1	-0.910	-0.958	5.126	-5.153	-5.005	0.000	-0.002	-0.145	0.000
111	A	111	VAL	0	-0.025	-0.033	7.370	0.193	0.193	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.751	-0.801	10.886	-1.965	-1.965	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.937	-0.977	12.536	-1.037	-1.037	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.114	-0.088	15.033	0.184	0.184	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.034	-0.034	15.169	0.164	0.164	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.039	0.022	14.451	-0.191	-0.191	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.939	0.968	15.184	0.829	0.829	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.804	-0.894	11.245	-1.319	-1.319	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.001	0.013	10.006	-0.557	-0.557	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.016	-0.023	7.338	1.080	1.080	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.000	0.000	11.485	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.013	0.003	11.394	0.075	0.075	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.878	0.931	15.459	0.610	0.610	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.027	0.012	19.058	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.892	-0.963	21.670	-0.317	-0.317	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.936	-0.963	23.644	-0.192	-0.192	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.979	-0.967	24.973	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.103	-0.054	20.214	0.043	0.043	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.015	0.008	19.281	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.021	0.000	16.319	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.028	-0.009	17.199	0.070	0.070	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.005	0.007	9.152	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.860	-0.945	14.077	-0.420	-0.420	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.009	0.007	11.095	-0.133	-0.133	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.031	0.000	13.688	0.258	0.258	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.801	-0.919	14.178	-0.735	-0.735	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.047	0.020	16.069	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.831	0.903	16.942	0.387	0.387	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.001	0.009	17.481	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.047	-0.011	18.523	0.050	0.050	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.001	-0.006	18.717	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.009	0.008	16.193	0.075	0.075	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.025	0.031	18.192	0.085	0.085	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.077	-0.065	11.788	0.155	0.155	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.966	0.988	15.148	0.238	0.238	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.046	-0.032	10.011	0.181	0.181	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.014	0.012	14.653	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.004	-0.010	13.046	0.108	0.108	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.895	0.925	16.960	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.809	-0.897	17.911	-0.096	-0.096	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.053	-0.025	13.854	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.866	0.943	15.372	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.026	0.002	12.579	0.081	0.081	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.005	0.011	15.176	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	155	NME	0	-0.010	0.005	17.237	-0.026	-0.026	0.000	0.000	0.000	0.000

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