FMO DATABASE

FMODB ID: 22Y6R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1163002.256773
FMO2-HF: Nuclear repulsion	1106626.037766
FMO2-HF: Total energy	-56376.219007
FMO2-MP2: Total energy	-56537.040215

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.
-11.976	-5.549	2.663	-3.818	-5.272	-0.034

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 : 0.026 / q_NPA : 0.001

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	0.052	0.030	3.876	-1.449	-0.165	-0.014	-0.629	-0.640	0.002
4	A	4	GLY	0	0.027	0.009	6.779	0.446	0.446	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.821	-0.908	4.045	3.083	3.249	-0.001	-0.020	-0.146	0.000
6	A	6	CYS	0	-0.106	-0.064	5.246	-0.455	-0.455	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.780	-0.872	6.965	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.021	0.006	9.349	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.006	-0.005	6.123	0.160	0.160	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.035	0.004	4.562	-0.140	-0.097	-0.001	-0.002	-0.040	0.000
11	A	11	SER	0	0.000	0.013	9.235	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.051	-0.048	12.513	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.032	-0.003	11.426	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.006	0.014	12.731	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.787	0.861	13.650	0.152	0.152	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.010	0.017	16.690	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.034	-0.035	15.044	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.058	-0.037	17.300	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.795	-0.886	19.509	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.026	-0.023	19.112	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.827	0.920	17.743	0.309	0.309	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.857	-0.918	22.820	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.715	0.842	25.089	0.118	0.118	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.954	-0.968	26.770	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.034	-0.004	24.665	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.003	-0.013	25.443	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.021	-0.003	18.831	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.022	0.019	23.781	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.000	-0.006	21.351	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.041	0.020	22.728	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.029	0.017	25.390	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.015	0.015	19.180	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.754	-0.855	21.609	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.023	-0.017	23.050	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.783	-0.866	23.485	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.021	0.000	17.591	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.015	0.002	21.641	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.782	0.876	24.203	0.075	0.075	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.040	0.022	18.752	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	CYS	0	0.038	0.001	16.283	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.825	0.892	22.539	0.036	0.036	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.855	-0.900	21.829	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.001	0.018	20.867	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.865	0.915	22.446	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.037	0.010	21.603	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.828	0.876	16.781	-0.133	-0.133	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.703	-0.795	16.916	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.003	0.004	18.420	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.895	0.940	18.531	-0.160	-0.160	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.018	12.499	0.017	0.017	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.008	0.018	18.988	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.007	-0.012	15.796	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.049	-0.029	14.087	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.028	-0.013	16.924	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.028	-0.025	19.822	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.015	-0.003	21.594	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.831	-0.894	24.424	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.934	-0.970	27.419	0.038	0.038	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.015	-0.004	25.452	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.051	0.047	22.514	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.001	-0.022	21.424	0.009	0.009	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.871	0.925	21.915	0.030	0.030	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.033	0.022	15.897	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.081	0.067	16.760	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.073	-0.051	17.857	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.835	-0.898	13.072	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.044	0.024	13.174	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.022	-0.041	14.923	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.906	0.954	17.891	0.062	0.062	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.010	-0.008	13.020	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.043	0.020	14.359	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.021	-0.011	16.098	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.057	-0.023	17.364	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.024	0.026	16.197	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.030	-0.002	10.419	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.020	0.015	8.165	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.076	0.024	9.040	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.860	-0.941	4.369	-1.335	-1.253	-0.001	-0.007	-0.074	0.000
79	A	80	LYS	1	0.808	0.886	3.083	1.414	2.058	0.054	-0.127	-0.572	0.001
80	A	81	ILE	0	-0.012	0.002	6.125	0.296	0.296	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.820	-0.892	2.278	-11.579	-7.396	2.627	-3.031	-3.779	-0.037
82	A	84	LYS	1	0.749	0.863	4.822	0.765	0.790	-0.001	-0.002	-0.021	0.000
83	A	85	LEU	0	0.021	0.004	8.324	0.167	0.167	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.887	0.940	6.708	-2.141	-2.141	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.899	0.944	8.252	-0.399	-0.399	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.790	0.902	11.064	-0.119	-0.119	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.784	-0.894	12.880	0.269	0.269	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.008	0.012	11.693	0.021	0.021	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.033	0.011	11.714	0.067	0.067	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.009	-0.006	10.158	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.899	-0.947	9.521	0.848	0.848	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.087	-0.019	12.477	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.849	0.926	8.947	-0.802	-0.802	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.036	-0.039	13.298	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.849	-0.909	16.386	0.116	0.116	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.819	0.899	14.254	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.079	0.046	20.774	0.014	0.014	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.094	-0.059	23.908	0.006	0.006	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.813	-0.871	26.498	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.026	0.018	29.028	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.002	-0.013	29.897	0.002	0.002	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.082	-0.063	28.824	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.056	0.034	32.175	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.780	-0.878	33.245	0.038	0.038	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.075	0.058	28.895	0.007	0.007	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.838	0.899	27.923	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.875	0.902	30.771	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.001	0.008	30.095	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.935	0.960	24.136	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.029	0.013	29.304	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.918	0.965	32.548	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.841	-0.927	27.272	0.045	0.045	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.057	-0.034	27.910	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.815	0.883	30.968	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.814	0.922	31.241	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.032	-0.029	26.900	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.035	-0.009	31.006	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.878	-0.923	34.197	0.018	0.018	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.741	-0.846	36.127	0.014	0.014	0.000	0.000	0.000	0.000
120	A	123	TRP	0	0.065	0.038	38.085	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.006	-0.010	39.546	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.846	-0.917	40.488	0.034	0.034	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.054	-0.036	43.202	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	CYS	0	-0.060	-0.005	40.480	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.941	0.969	40.581	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.054	-0.051	40.139	0.002	0.002	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.072	0.039	38.665	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.905	-0.948	39.654	0.012	0.012	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.765	0.882	40.707	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.029	-0.039	36.427	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.917	-0.945	38.161	0.011	0.011	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.023	-0.007	39.931	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.062	-0.008	38.459	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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