FMO DATABASE

FMODB ID: 22R2R

Calculation Name: 1W94-A-Xray372

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: 2023-03-13

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1559375.377563
FMO2-HF: Nuclear repulsion	1496498.710043
FMO2-HF: Total energy	-62876.667519
FMO2-MP2: Total energy	-63056.183516

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.
-39.911	-37.183	20.687	-10.029	-13.384	0.015

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 : 0.025

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	-1.604	0.600	-0.021	-1.250	-0.932	0.003
4	A	3	LEU	0	0.010	0.002	7.385	-0.509	-0.509	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.010	-0.032	9.668	-0.405	-0.405	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.016	0.018	13.341	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.057	0.024	16.135	0.042	0.042	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.922	0.956	19.070	-0.621	-0.621	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.873	0.939	22.246	-0.500	-0.500	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.016	0.046	20.020	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.036	-0.018	22.105	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.064	0.008	22.004	0.083	0.083	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.986	1.000	20.740	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.012	-0.018	17.603	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.938	0.973	17.132	-0.602	-0.602	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.029	0.021	17.184	0.075	0.075	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.000	0.004	12.448	0.033	0.033	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.030	0.005	12.879	0.024	0.024	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.028	-0.014	12.245	0.120	0.120	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.818	0.912	12.882	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.037	0.027	8.136	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.044	-0.020	8.354	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.938	0.961	8.010	-0.438	-0.438	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.008	0.013	8.615	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	24	MET	0	0.002	0.017	3.317	-0.619	-0.181	0.021	-0.084	-0.375	0.000
26	A	25	GLY	0	-0.018	0.000	5.146	-0.448	-0.354	-0.001	-0.003	-0.090	0.000
27	A	26	TRP	0	-0.079	-0.038	1.922	-3.625	-9.230	18.428	-5.720	-7.103	0.043
28	A	27	ARG	1	0.881	0.922	4.851	-5.204	-5.097	-0.001	-0.004	-0.102	0.000
29	A	28	TYR	0	-0.007	-0.004	7.483	-0.205	-0.205	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.017	0.015	10.740	-0.267	-0.267	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.011	-0.015	13.768	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.879	0.945	17.257	-1.072	-1.072	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.022	0.002	18.371	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.921	0.934	21.843	-0.542	-0.542	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.074	0.071	16.391	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	35	SER	0	0.025	0.008	20.831	0.015	0.015	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.059	0.009	15.944	0.052	0.052	0.000	0.000	0.000	0.000
38	A	37	ARG	1	1.018	1.010	16.490	-0.551	-0.551	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.851	-0.932	17.266	0.889	0.889	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.078	-0.044	12.872	0.062	0.062	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.004	0.004	12.057	0.209	0.209	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.018	0.004	12.710	0.100	0.100	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.866	-0.921	12.754	1.819	1.819	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.049	-0.028	8.701	0.172	0.172	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.893	0.955	8.609	-0.939	-0.939	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.111	0.051	6.637	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.004	0.001	4.159	-0.495	-0.259	-0.001	-0.051	-0.185	0.000
48	A	47	VAL	0	-0.014	-0.007	6.665	0.865	0.865	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.049	0.042	7.466	-0.457	-0.457	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.064	-0.042	9.356	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.018	0.016	11.871	-0.204	-0.204	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.032	-0.036	14.029	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.779	-0.902	17.585	0.417	0.417	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.916	0.965	20.531	-0.225	-0.225	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.025	0.007	23.737	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	55	GLY	0	0.044	0.034	24.390	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.015	0.030	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	0.020	0.020	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.026	-0.010	18.039	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.959	0.982	15.342	-0.441	-0.441	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.032	0.002	9.090	0.143	0.143	0.000	0.000	0.000	0.000
62	A	61	THR	0	0.010	0.003	12.303	-0.190	-0.190	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.004	-0.004	5.869	0.246	0.246	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.026	-0.018	10.073	-0.368	-0.368	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.797	-0.907	9.138	1.499	1.499	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.938	-0.969	8.975	1.215	1.215	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.924	0.962	10.631	-0.625	-0.625	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.071	-0.042	13.141	-0.109	-0.109	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.014	0.008	14.250	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.976	-1.000	13.470	0.698	0.698	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.863	0.916	6.396	-1.249	-1.249	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.094	0.029	12.777	-0.221	-0.221	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.073	-0.027	12.569	0.213	0.213	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.065	0.038	9.583	-0.129	-0.129	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.072	-0.041	13.712	0.153	0.153	0.000	0.000	0.000	0.000
76	A	75	PHE	0	0.018	0.000	14.393	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	76	ASN	0	0.056	0.030	17.110	0.125	0.125	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.048	-0.001	16.223	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.008	0.001	17.470	0.008	0.008	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.041	-0.032	17.248	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.840	-0.904	19.325	-0.149	-0.149	0.000	0.000	0.000	0.000
82	A	81	MET	0	0.023	-0.002	21.015	0.036	0.036	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.987	1.008	22.357	0.186	0.186	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.914	0.939	17.740	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.056	0.023	14.957	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.992	-0.983	17.259	-0.149	-0.149	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.004	-0.002	11.277	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.045	-0.026	14.363	0.170	0.170	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.866	-0.922	9.975	-1.793	-1.793	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.872	0.932	4.726	0.213	0.350	-0.001	-0.005	-0.131	0.000
91	A	90	ALA	0	0.038	0.027	7.414	-0.594	-0.594	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.042	-0.041	2.678	-1.655	-0.678	0.375	-0.312	-1.039	0.000
93	A	92	ARG	1	0.854	0.915	4.527	1.748	1.802	-0.001	-0.004	-0.048	0.000
94	A	93	VAL	0	-0.038	-0.034	7.669	0.338	0.338	0.000	0.000	0.000	0.000
95	A	94	SER	0	0.030	0.012	10.205	0.117	0.117	0.000	0.000	0.000	0.000
96	A	95	SER	0	0.015	0.001	13.662	0.102	0.102	0.000	0.000	0.000	0.000
97	A	96	CYS	0	-0.044	-0.012	8.064	-0.357	-0.357	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.036	0.040	14.580	0.088	0.088	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.054	0.027	17.746	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.004	0.005	18.915	0.054	0.054	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.041	-0.044	14.739	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.792	-0.909	13.325	-0.935	-0.935	0.000	0.000	0.000	0.000
103	A	102	GLY	0	-0.024	-0.018	11.718	-0.171	-0.171	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.002	-0.008	10.339	0.040	0.040	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.051	0.033	6.864	-0.977	-0.977	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.076	-0.018	6.982	0.334	0.334	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.015	-0.016	4.242	1.754	1.997	-0.001	-0.052	-0.190	0.000
108	A	108	GLY	0	0.006	0.013	2.406	-7.668	-5.624	1.738	-1.691	-2.091	-0.022
109	A	109	LEU	0	-0.074	-0.035	2.908	-8.146	-6.501	0.153	-0.851	-0.948	-0.009
110	A	110	GLU	-1	-0.911	-0.957	5.126	-5.193	-5.039	-0.001	-0.002	-0.150	0.000
111	A	111	VAL	0	-0.030	-0.035	7.370	0.162	0.162	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.745	-0.799	10.886	-1.958	-1.958	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.939	-0.977	12.536	-1.037	-1.037	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.113	-0.088	15.033	0.179	0.179	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.033	-0.034	15.169	0.162	0.162	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.038	0.022	14.451	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.939	0.968	15.184	0.821	0.821	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.806	-0.896	11.245	-1.298	-1.298	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.002	0.013	10.006	-0.538	-0.538	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.023	-0.025	7.338	1.057	1.057	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.005	0.002	11.485	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.010	0.001	11.394	0.072	0.072	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.883	0.933	15.459	0.593	0.593	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.022	0.011	19.058	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.889	-0.963	21.670	-0.311	-0.311	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.936	-0.963	23.644	-0.188	-0.188	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.978	-0.967	24.973	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.104	-0.054	20.214	0.044	0.044	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.014	0.006	19.281	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.023	0.001	16.319	-0.089	-0.089	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.026	-0.008	17.199	0.070	0.070	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.010	0.005	9.131	0.023	0.023	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.862	-0.946	14.079	-0.411	-0.411	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.008	0.007	11.096	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.031	0.000	13.695	0.251	0.251	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.800	-0.919	14.175	-0.725	-0.725	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.048	0.020	16.069	-0.091	-0.091	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.832	0.902	16.942	0.379	0.379	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.000	0.009	17.480	0.022	0.022	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.045	-0.011	18.523	0.046	0.046	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.005	-0.007	18.718	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.011	0.008	16.193	0.072	0.072	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.023	0.030	18.192	0.081	0.081	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.072	-0.064	11.787	0.153	0.153	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.963	0.988	15.148	0.233	0.233	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.039	-0.029	10.011	0.177	0.177	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.020	0.010	14.653	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.004	-0.010	13.044	0.106	0.106	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.896	0.925	16.960	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.808	-0.897	17.911	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.055	-0.025	13.853	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.863	0.941	15.370	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.030	0.009	12.580	0.079	0.079	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.000	0.014	15.176	-0.047	-0.047	0.000	0.000	0.000	0.000

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