FMO DATABASE

FMODB ID: 7G9LK

Calculation Name: 2W51-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W51

Chain ID: A

ChEMBL ID:

UniProt ID: P55145

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	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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1159203.613281
FMO2-HF: Nuclear repulsion	1102828.13727
FMO2-HF: Total energy	-56375.476011
FMO2-MP2: Total energy	-56536.361316

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-8.108	-2.773	0.383	-2.462	-3.255	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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	3	PRO	0	0.026	0.019	3.788	-2.432	-1.033	-0.012	-0.748	-0.639	0.002
4	A	4	GLY	0	0.041	0.019	6.549	0.443	0.443	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.836	-0.926	3.642	3.889	4.091	0.001	-0.028	-0.175	0.000
6	A	6	CYS	0	-0.070	-0.043	5.746	-0.635	-0.550	-0.002	-0.003	-0.079	0.000
7	A	7	GLU	-1	-0.787	-0.878	7.373	-0.266	-0.266	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.031	0.009	9.457	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.026	-0.014	6.671	0.188	0.188	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.039	0.004	4.827	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.014	0.008	9.483	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.014	-0.007	12.719	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.042	0.008	11.717	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.015	0.025	13.224	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.831	0.893	14.216	0.211	0.211	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.002	0.016	17.046	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.035	-0.033	15.810	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.049	-0.040	17.979	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.808	-0.886	19.882	-0.133	-0.133	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.039	-0.015	19.997	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.873	0.936	18.333	0.336	0.336	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.853	-0.908	23.717	-0.195	-0.195	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.740	0.854	25.385	0.140	0.140	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.968	-0.979	27.188	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.065	-0.023	25.058	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.001	-0.012	26.138	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.017	-0.005	19.458	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.009	0.011	24.102	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.008	0.009	22.042	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.051	0.018	23.260	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.029	0.023	26.054	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.022	0.004	19.655	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.809	-0.915	22.164	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.009	0.004	23.490	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.793	-0.877	23.912	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.033	-0.005	18.174	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.017	-0.002	22.069	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.777	0.867	24.623	0.090	0.090	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.039	0.027	18.932	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	CYS	0	0.002	-0.009	16.631	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.834	0.901	23.137	0.048	0.048	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.922	-0.946	22.445	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.009	0.020	21.329	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.894	0.930	22.914	0.039	0.039	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.038	0.014	21.771	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.830	0.872	16.591	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.721	-0.816	17.269	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.014	0.014	18.323	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.906	0.953	18.760	-0.127	-0.127	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.006	12.944	0.017	0.017	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.001	0.007	19.377	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.008	-0.021	15.843	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.056	-0.024	14.534	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.030	-0.023	17.337	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.031	-0.008	20.248	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.021	0.005	22.010	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.879	-0.924	24.841	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.944	-0.955	28.646	0.028	0.028	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.025	-0.024	26.200	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.074	0.058	22.484	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.016	-0.004	21.866	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.881	0.936	22.200	0.029	0.029	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.023	0.010	16.039	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.112	0.076	17.040	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.064	-0.045	18.391	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.871	-0.910	13.768	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.052	0.015	13.758	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.006	-0.019	15.410	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.914	0.958	18.099	0.063	0.063	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.014	-0.008	13.431	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.045	0.023	15.008	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.021	-0.011	16.575	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.071	-0.027	17.779	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.025	0.013	16.455	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.032	0.002	10.952	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.030	0.010	8.603	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.086	0.020	9.826	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.871	-0.937	4.899	-1.344	-1.344	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.808	0.888	3.721	1.528	1.824	0.002	-0.034	-0.264	0.000
80	A	81	ILE	0	-0.021	-0.005	6.947	0.191	0.191	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.852	-0.899	2.677	-7.041	-3.707	0.395	-1.648	-2.081	-0.015
82	A	84	LYS	1	0.779	0.884	5.028	0.865	0.884	-0.001	-0.001	-0.017	0.000
83	A	85	LEU	0	-0.014	-0.019	8.391	0.159	0.159	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.888	0.945	6.004	-2.735	-2.735	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.898	0.951	9.032	-0.439	-0.439	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.820	0.915	11.135	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.783	-0.900	13.026	0.251	0.251	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.003	0.007	12.246	0.039	0.039	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.009	-0.004	11.971	0.074	0.074	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.004	0.011	10.278	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.936	-0.959	9.362	0.687	0.687	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.089	-0.018	12.214	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.885	0.933	8.861	-0.657	-0.657	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.030	-0.047	13.442	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.870	-0.918	16.262	0.092	0.092	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.827	0.905	14.263	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.033	0.013	20.814	0.017	0.017	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.090	-0.038	24.098	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.843	-0.871	26.391	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.000	0.002	28.849	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.053	-0.011	29.643	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.074	-0.061	28.597	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.035	0.020	31.925	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.761	-0.840	33.780	0.032	0.032	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.043	0.021	28.444	0.008	0.008	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.861	0.919	27.176	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.896	0.912	30.223	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.004	-0.007	30.076	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.949	0.979	23.750	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.039	0.017	29.416	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.927	0.964	32.280	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.837	-0.927	27.077	0.034	0.034	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.040	-0.014	28.084	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.780	0.880	31.055	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.811	0.926	31.408	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.040	-0.027	26.853	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.044	-0.014	31.163	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.879	-0.924	34.017	0.008	0.008	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.734	-0.863	35.937	0.008	0.008	0.000	0.000	0.000	0.000
120	A	123	TRP	0	0.079	0.047	37.987	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.016	-0.041	39.499	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.902	-0.966	40.500	0.029	0.029	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.037	-0.012	42.887	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	CYS	0	-0.024	-0.003	39.437	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.925	0.948	40.758	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.025	-0.012	39.488	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.040	0.017	38.305	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.885	-0.936	39.279	0.007	0.007	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.833	0.934	40.253	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.023	-0.024	36.246	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.929	-0.953	38.048	0.002	0.002	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.037	-0.014	39.963	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.057	-0.004	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000

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