FMO DATABASE

FMODB ID: KG7L3

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:

Apendix: None

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	112
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-822412.876243
FMO2-HF: Nuclear repulsion	779825.753342
FMO2-HF: Total energy	-42587.122901
FMO2-MP2: Total energy	-42711.582408

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.
0.699	1.769	-0.013	-0.477	-0.58	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 : 0.020 / 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	352	HIS	0	0.042	0.019	3.784	-0.264	0.806	-0.013	-0.477	-0.580	0.002
4	A	353	MET	0	-0.014	-0.003	6.721	0.517	0.517	0.000	0.000	0.000	0.000
5	A	354	LYS	1	0.927	0.972	9.249	0.295	0.295	0.000	0.000	0.000	0.000
6	A	355	ARG	1	0.945	0.988	11.305	0.175	0.175	0.000	0.000	0.000	0.000
7	A	356	PHE	0	-0.044	-0.030	15.597	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	357	ILE	0	0.143	0.055	19.111	0.018	0.018	0.000	0.000	0.000	0.000
9	A	358	GLY	0	-0.014	0.014	22.684	0.011	0.011	0.000	0.000	0.000	0.000
10	A	359	ILE	0	0.059	0.041	24.426	0.008	0.008	0.000	0.000	0.000	0.000
11	A	360	ARG	1	0.826	0.923	25.866	0.069	0.069	0.000	0.000	0.000	0.000
12	A	361	MET	0	-0.008	0.004	24.283	0.011	0.011	0.000	0.000	0.000	0.000
13	A	362	ARG	1	0.848	0.918	29.301	0.056	0.056	0.000	0.000	0.000	0.000
14	A	363	THR	0	0.005	-0.011	31.234	0.003	0.003	0.000	0.000	0.000	0.000
15	A	364	ILE	0	-0.033	0.009	32.975	0.001	0.001	0.000	0.000	0.000	0.000
16	A	365	THR	0	0.009	0.000	36.328	0.000	0.000	0.000	0.000	0.000	0.000
17	A	366	PRO	0	0.053	0.004	38.864	0.002	0.002	0.000	0.000	0.000	0.000
18	A	367	SER	0	0.014	0.011	40.713	0.001	0.001	0.000	0.000	0.000	0.000
19	A	368	LEU	0	0.009	0.016	36.841	0.001	0.001	0.000	0.000	0.000	0.000
20	A	369	VAL	0	-0.009	-0.009	40.740	0.002	0.002	0.000	0.000	0.000	0.000
21	A	370	ASP	-1	-0.900	-0.951	43.025	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	371	GLU	-1	-0.903	-0.946	40.642	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	372	LEU	0	0.001	-0.010	39.623	0.002	0.002	0.000	0.000	0.000	0.000
24	A	373	LYS	1	0.885	0.940	44.133	0.032	0.032	0.000	0.000	0.000	0.000
25	A	374	ALA	0	-0.037	-0.013	47.579	0.002	0.002	0.000	0.000	0.000	0.000
26	A	375	SER	0	-0.058	-0.024	45.765	0.001	0.001	0.000	0.000	0.000	0.000
27	A	376	ASN	0	-0.072	-0.033	44.215	0.003	0.003	0.000	0.000	0.000	0.000
28	A	377	PRO	0	0.034	0.014	48.162	0.000	0.000	0.000	0.000	0.000	0.000
29	A	378	ASP	-1	-0.924	-0.970	51.068	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	379	PHE	0	-0.032	-0.010	43.812	0.001	0.001	0.000	0.000	0.000	0.000
31	A	380	PRO	0	-0.048	0.012	46.295	0.000	0.000	0.000	0.000	0.000	0.000
32	A	381	GLU	-1	-0.875	-0.968	44.171	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	382	VAL	0	-0.045	-0.012	39.684	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	383	SER	0	0.013	0.005	41.554	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	384	SER	0	-0.023	-0.018	36.516	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	385	GLY	0	0.037	0.029	34.460	0.004	0.004	0.000	0.000	0.000	0.000
37	A	386	ILE	0	-0.083	-0.039	29.243	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	387	TYR	0	0.059	0.032	32.629	0.004	0.004	0.000	0.000	0.000	0.000
39	A	388	VAL	0	-0.010	-0.007	31.024	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	389	GLN	0	-0.047	-0.026	31.959	0.004	0.004	0.000	0.000	0.000	0.000
41	A	390	GLU	-1	-0.811	-0.908	30.196	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	391	VAL	0	0.043	0.029	29.208	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	392	ALA	0	-0.046	-0.020	25.718	0.001	0.001	0.000	0.000	0.000	0.000
44	A	393	PRO	0	0.044	0.017	27.665	0.004	0.004	0.000	0.000	0.000	0.000
45	A	394	ASN	0	-0.030	-0.011	25.283	0.011	0.011	0.000	0.000	0.000	0.000
46	A	395	SER	0	-0.010	-0.016	23.798	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	396	PRO	0	-0.007	-0.007	21.801	0.007	0.007	0.000	0.000	0.000	0.000
48	A	397	SER	0	0.035	0.002	24.923	0.006	0.006	0.000	0.000	0.000	0.000
49	A	398	GLN	0	-0.013	0.007	27.742	0.001	0.001	0.000	0.000	0.000	0.000
50	A	399	ARG	1	0.768	0.852	22.305	0.007	0.007	0.000	0.000	0.000	0.000
51	A	400	GLY	0	-0.001	0.005	29.015	0.005	0.005	0.000	0.000	0.000	0.000
52	A	401	GLY	0	-0.002	0.008	30.288	0.002	0.002	0.000	0.000	0.000	0.000
53	A	402	ILE	0	-0.022	-0.004	29.145	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	403	GLN	0	-0.058	-0.040	32.739	0.001	0.001	0.000	0.000	0.000	0.000
55	A	404	ASP	-1	-0.922	-0.962	34.544	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	405	GLY	0	0.011	-0.001	35.488	0.004	0.004	0.000	0.000	0.000	0.000
57	A	406	ASP	-1	-0.763	-0.831	34.554	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	407	ILE	0	-0.012	-0.015	35.371	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	408	ILE	0	-0.020	-0.005	29.440	0.003	0.003	0.000	0.000	0.000	0.000
60	A	409	VAL	0	0.029	0.001	33.316	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	410	LYS	1	0.868	0.938	32.586	0.028	0.028	0.000	0.000	0.000	0.000
62	A	411	VAL	0	0.043	0.020	26.098	0.001	0.001	0.000	0.000	0.000	0.000
63	A	412	ASN	0	-0.043	-0.025	25.296	0.003	0.003	0.000	0.000	0.000	0.000
64	A	413	GLY	0	0.029	0.017	29.518	0.002	0.002	0.000	0.000	0.000	0.000
65	A	414	ARG	1	0.804	0.873	25.232	0.052	0.052	0.000	0.000	0.000	0.000
66	A	415	PRO	0	-0.030	-0.017	31.876	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	416	LEU	0	-0.006	0.005	28.185	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	417	VAL	0	-0.029	-0.031	31.892	0.004	0.004	0.000	0.000	0.000	0.000
69	A	418	ASP	-1	-0.755	-0.854	28.806	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	419	SER	0	-0.026	-0.010	27.326	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	420	SER	0	-0.074	-0.065	24.588	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	421	GLU	-1	-0.775	-0.888	23.940	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	422	LEU	0	0.017	0.007	24.837	0.002	0.002	0.000	0.000	0.000	0.000
74	A	423	GLN	0	-0.062	-0.035	19.118	0.005	0.005	0.000	0.000	0.000	0.000
75	A	424	GLU	-1	-0.887	-0.949	19.333	-0.175	-0.175	0.000	0.000	0.000	0.000
76	A	425	ALA	0	0.019	0.023	20.228	0.001	0.001	0.000	0.000	0.000	0.000
77	A	426	VAL	0	-0.043	-0.023	18.858	0.008	0.008	0.000	0.000	0.000	0.000
78	A	427	LEU	0	-0.081	-0.027	13.727	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	428	THR	0	-0.049	-0.057	15.892	0.001	0.001	0.000	0.000	0.000	0.000
80	A	429	GLU	-1	-0.817	-0.847	18.166	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	430	SER	0	-0.035	-0.011	18.893	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	431	PRO	0	-0.023	-0.012	20.951	0.011	0.011	0.000	0.000	0.000	0.000
83	A	432	LEU	0	0.000	-0.012	22.455	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	433	LEU	0	-0.009	-0.010	25.616	0.003	0.003	0.000	0.000	0.000	0.000
85	A	434	LEU	0	-0.024	-0.014	26.929	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	435	GLU	-1	-0.837	-0.901	30.742	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	436	VAL	0	-0.019	-0.021	33.335	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	437	ARG	1	0.855	0.924	35.892	0.028	0.028	0.000	0.000	0.000	0.000
89	A	438	ARG	1	0.823	0.856	35.832	0.019	0.019	0.000	0.000	0.000	0.000
90	A	439	GLY	0	0.030	0.017	40.652	0.002	0.002	0.000	0.000	0.000	0.000
91	A	440	ASN	0	-0.040	-0.029	44.172	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	441	ASP	-1	-0.935	-0.949	42.493	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	442	ASP	-1	-0.914	-0.962	39.668	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	443	LEU	0	-0.016	-0.009	37.379	0.003	0.003	0.000	0.000	0.000	0.000
95	A	444	LEU	0	-0.011	-0.007	33.199	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	445	PHE	0	0.018	0.012	31.070	0.003	0.003	0.000	0.000	0.000	0.000
97	A	446	SER	0	-0.031	-0.016	28.268	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	447	ILE	0	0.002	0.006	24.610	0.004	0.004	0.000	0.000	0.000	0.000
99	A	448	ALA	0	0.028	-0.001	21.715	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	449	PRO	0	-0.036	-0.014	18.357	0.000	0.000	0.000	0.000	0.000	0.000
101	A	450	GLU	-1	-0.821	-0.878	17.941	0.001	0.001	0.000	0.000	0.000	0.000
102	A	451	VAL	0	-0.018	-0.026	11.970	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	452	VAL	0	-0.019	0.000	13.215	0.046	0.046	0.000	0.000	0.000	0.000
104	A	453	MET	0	0.021	-0.006	7.405	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	454	GLY	0	0.022	0.008	7.533	0.078	0.078	0.000	0.000	0.000	0.000
106	A	455	GLY	0	-0.020	-0.009	8.523	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	456	GLY	0	-0.010	-0.007	10.681	0.048	0.048	0.000	0.000	0.000	0.000
108	A	457	PHE	0	-0.038	-0.015	13.472	0.025	0.025	0.000	0.000	0.000	0.000
109	A	458	GLY	0	0.031	0.033	14.871	0.032	0.032	0.000	0.000	0.000	0.000
110	A	459	ARG	1	0.918	0.932	16.539	0.229	0.229	0.000	0.000	0.000	0.000
111	A	460	TRP	0	0.035	0.030	19.229	0.022	0.022	0.000	0.000	0.000	0.000
112	A	461	VAL	0	0.010	0.013	22.801	-0.011	-0.011	0.000	0.000	0.000	0.000

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