FMO DATABASE

FMODB ID: QV7GY

Calculation Name: 2P3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P3W

Chain ID: A

ChEMBL ID:

UniProt ID: P83110

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	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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-821649.401867
FMO2-HF: Nuclear repulsion	779062.595542
FMO2-HF: Total energy	-42586.806325
FMO2-MP2: Total energy	-42711.277296

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:350:GLY)

Summations of interaction energy for fragment #1(A:350:GLY)

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.
0.793	1.829	-0.013	-0.459	-0.565	0.002

Interaction energy analysis for fragmet #1(A:350:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	352	HIS	0	0.058	0.027	3.784	-0.272	0.764	-0.013	-0.459	-0.565	0.002
4	A	353	MET	0	-0.029	-0.011	6.721	0.545	0.545	0.000	0.000	0.000	0.000
5	A	354	LYS	1	0.930	0.976	9.248	0.302	0.302	0.000	0.000	0.000	0.000
6	A	355	ARG	1	0.979	1.004	10.495	0.204	0.204	0.000	0.000	0.000	0.000
7	A	356	PHE	0	-0.032	-0.029	15.597	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	357	ILE	0	0.145	0.056	19.111	0.019	0.019	0.000	0.000	0.000	0.000
9	A	358	GLY	0	-0.017	0.004	22.684	0.011	0.011	0.000	0.000	0.000	0.000
10	A	359	ILE	0	0.057	0.041	24.426	0.009	0.009	0.000	0.000	0.000	0.000
11	A	360	ARG	1	0.888	0.956	25.866	0.078	0.078	0.000	0.000	0.000	0.000
12	A	361	MET	0	-0.005	0.015	24.403	0.011	0.011	0.000	0.000	0.000	0.000
13	A	362	ARG	1	0.913	0.947	29.302	0.062	0.062	0.000	0.000	0.000	0.000
14	A	363	THR	0	0.042	0.023	31.269	0.003	0.003	0.000	0.000	0.000	0.000
15	A	364	ILE	0	-0.024	0.014	32.976	0.000	0.000	0.000	0.000	0.000	0.000
16	A	365	THR	0	-0.001	0.000	36.452	0.000	0.000	0.000	0.000	0.000	0.000
17	A	366	PRO	0	0.061	0.004	38.865	0.002	0.002	0.000	0.000	0.000	0.000
18	A	367	SER	0	0.011	0.013	40.660	0.001	0.001	0.000	0.000	0.000	0.000
19	A	368	LEU	0	0.015	0.013	36.782	0.001	0.001	0.000	0.000	0.000	0.000
20	A	369	VAL	0	0.002	-0.003	40.741	0.002	0.002	0.000	0.000	0.000	0.000
21	A	370	ASP	-1	-0.900	-0.951	43.026	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	371	GLU	-1	-0.991	-0.991	41.797	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	372	LEU	0	-0.019	-0.019	39.675	0.002	0.002	0.000	0.000	0.000	0.000
24	A	373	LYS	1	0.926	0.962	44.134	0.034	0.034	0.000	0.000	0.000	0.000
25	A	374	ALA	0	-0.039	-0.010	47.580	0.002	0.002	0.000	0.000	0.000	0.000
26	A	375	SER	0	-0.054	-0.023	45.764	0.001	0.001	0.000	0.000	0.000	0.000
27	A	376	ASN	0	-0.064	-0.025	44.175	0.003	0.003	0.000	0.000	0.000	0.000
28	A	377	PRO	0	0.036	0.013	48.163	0.000	0.000	0.000	0.000	0.000	0.000
29	A	378	ASP	-1	-0.912	-0.967	51.069	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	379	PHE	0	-0.053	-0.014	43.861	0.001	0.001	0.000	0.000	0.000	0.000
31	A	380	PRO	0	-0.065	-0.003	46.278	0.000	0.000	0.000	0.000	0.000	0.000
32	A	381	GLU	-1	-0.886	-0.977	44.285	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	382	VAL	0	-0.050	-0.016	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	383	SER	0	-0.014	-0.003	41.555	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	384	SER	0	-0.018	-0.013	37.245	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	385	GLY	0	0.073	0.042	34.461	0.004	0.004	0.000	0.000	0.000	0.000
37	A	386	ILE	0	-0.086	-0.037	29.306	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	387	TYR	0	0.046	0.020	32.630	0.005	0.005	0.000	0.000	0.000	0.000
39	A	388	VAL	0	-0.009	-0.007	30.967	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	389	GLN	0	-0.029	-0.009	31.991	0.003	0.003	0.000	0.000	0.000	0.000
41	A	390	GLU	-1	-0.887	-0.952	30.380	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	391	VAL	0	0.057	0.037	29.148	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	392	ALA	0	-0.049	-0.025	25.665	0.001	0.001	0.000	0.000	0.000	0.000
44	A	393	PRO	0	0.047	0.024	27.656	0.005	0.005	0.000	0.000	0.000	0.000
45	A	394	ASN	0	-0.030	-0.012	25.224	0.013	0.013	0.000	0.000	0.000	0.000
46	A	395	SER	0	-0.022	-0.023	23.796	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	396	PRO	0	-0.014	-0.012	21.823	0.008	0.008	0.000	0.000	0.000	0.000
48	A	397	SER	0	0.033	0.002	24.922	0.007	0.007	0.000	0.000	0.000	0.000
49	A	398	GLN	0	0.018	0.024	27.741	0.001	0.001	0.000	0.000	0.000	0.000
50	A	399	ARG	1	0.792	0.885	22.352	0.012	0.012	0.000	0.000	0.000	0.000
51	A	400	GLY	0	-0.007	0.001	29.003	0.005	0.005	0.000	0.000	0.000	0.000
52	A	401	GLY	0	-0.002	0.007	30.288	0.002	0.002	0.000	0.000	0.000	0.000
53	A	402	ILE	0	-0.029	-0.008	29.191	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	403	GLN	0	-0.056	-0.034	32.738	0.000	0.000	0.000	0.000	0.000	0.000
55	A	404	ASP	-1	-0.933	-0.965	34.437	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	405	GLY	0	0.020	0.005	35.488	0.004	0.004	0.000	0.000	0.000	0.000
57	A	406	ASP	-1	-0.760	-0.851	34.579	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	407	ILE	0	-0.015	-0.015	35.375	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	408	ILE	0	-0.020	-0.003	29.456	0.004	0.004	0.000	0.000	0.000	0.000
60	A	409	VAL	0	0.027	-0.002	33.316	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	410	LYS	1	0.886	0.948	32.595	0.030	0.030	0.000	0.000	0.000	0.000
62	A	411	VAL	0	0.042	0.020	26.088	0.000	0.000	0.000	0.000	0.000	0.000
63	A	412	ASN	0	-0.042	-0.025	25.256	0.004	0.004	0.000	0.000	0.000	0.000
64	A	413	GLY	0	0.024	0.013	29.518	0.002	0.002	0.000	0.000	0.000	0.000
65	A	414	ARG	1	0.789	0.873	25.364	0.050	0.050	0.000	0.000	0.000	0.000
66	A	415	PRO	0	-0.049	-0.027	31.876	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	416	LEU	0	0.002	0.014	28.238	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	417	VAL	0	-0.027	-0.022	31.891	0.004	0.004	0.000	0.000	0.000	0.000
69	A	418	ASP	-1	-0.823	-0.907	28.930	-0.104	-0.104	0.000	0.000	0.000	0.000
70	A	419	SER	0	0.003	-0.016	27.380	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	420	SER	0	-0.064	-0.045	24.585	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	421	GLU	-1	-0.774	-0.894	23.941	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	422	LEU	0	0.018	0.008	24.838	0.002	0.002	0.000	0.000	0.000	0.000
74	A	423	GLN	0	-0.069	-0.042	18.792	0.009	0.009	0.000	0.000	0.000	0.000
75	A	424	GLU	-1	-0.885	-0.948	19.550	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	425	ALA	0	0.032	0.022	20.228	0.002	0.002	0.000	0.000	0.000	0.000
77	A	426	VAL	0	-0.057	-0.029	18.846	0.008	0.008	0.000	0.000	0.000	0.000
78	A	427	LEU	0	-0.110	-0.041	13.822	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	428	THR	0	-0.053	-0.046	15.892	0.003	0.003	0.000	0.000	0.000	0.000
80	A	429	GLU	-1	-0.805	-0.859	18.166	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	430	SER	0	-0.048	-0.018	18.883	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	431	PRO	0	-0.024	-0.013	20.950	0.012	0.012	0.000	0.000	0.000	0.000
83	A	432	LEU	0	-0.001	-0.014	22.574	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	433	LEU	0	-0.006	-0.009	25.616	0.002	0.002	0.000	0.000	0.000	0.000
85	A	434	LEU	0	-0.022	-0.012	27.034	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	435	GLU	-1	-0.835	-0.909	30.742	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	436	VAL	0	-0.018	-0.023	33.305	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	437	ARG	1	0.871	0.945	35.891	0.030	0.030	0.000	0.000	0.000	0.000
89	A	438	ARG	1	0.838	0.880	36.133	0.021	0.021	0.000	0.000	0.000	0.000
90	A	439	GLY	0	0.029	0.016	40.651	0.002	0.002	0.000	0.000	0.000	0.000
91	A	440	ASN	0	-0.051	-0.033	44.171	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	441	ASP	-1	-0.927	-0.944	42.592	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	442	ASP	-1	-0.935	-0.974	39.766	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	443	LEU	0	-0.011	-0.007	37.304	0.003	0.003	0.000	0.000	0.000	0.000
95	A	444	LEU	0	-0.006	-0.004	33.139	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	445	PHE	0	0.013	0.011	31.003	0.003	0.003	0.000	0.000	0.000	0.000
97	A	446	SER	0	-0.033	-0.021	28.127	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	447	ILE	0	0.000	0.011	24.521	0.004	0.004	0.000	0.000	0.000	0.000
99	A	448	ALA	0	0.021	-0.003	21.664	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	449	PRO	0	-0.040	-0.017	18.376	0.000	0.000	0.000	0.000	0.000	0.000
101	A	450	GLU	-1	-0.854	-0.912	17.819	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	451	VAL	0	-0.019	-0.027	11.968	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	452	VAL	0	-0.020	0.000	13.192	0.046	0.046	0.000	0.000	0.000	0.000
104	A	453	MET	0	0.015	-0.009	7.533	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	454	GLY	0	0.023	0.008	7.533	0.078	0.078	0.000	0.000	0.000	0.000
106	A	455	GLY	0	-0.021	-0.010	8.523	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	456	GLY	0	-0.008	-0.007	10.681	0.054	0.054	0.000	0.000	0.000	0.000
108	A	457	PHE	0	-0.031	-0.012	13.473	0.030	0.030	0.000	0.000	0.000	0.000
109	A	458	GLY	0	0.030	0.031	14.871	0.035	0.035	0.000	0.000	0.000	0.000
110	A	459	ARG	1	0.920	0.932	16.539	0.250	0.250	0.000	0.000	0.000	0.000
111	A	460	TRP	0	0.035	0.033	19.229	0.021	0.021	0.000	0.000	0.000	0.000
112	A	461	VAL	0	0.009	0.011	22.801	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:350:GLY)