FMO DATABASE

FMODB ID: 5JNNZ

Calculation Name: 1WNC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WNC

Chain ID: B

ChEMBL ID:

UniProt ID: P59594

Base Structure: X-ray

Registration Date: 2023-09-22

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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-415005.309144
FMO2-HF: Nuclear repulsion	384180.543635
FMO2-HF: Total energy	-30824.765509
FMO2-MP2: Total energy	-30916.617621

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(B:902:GLN)

Summations of interaction energy for fragment #1(B:902:GLN)

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.
-13.083	-6.819	3.619	-3.334	-6.549	0.016

Interaction energy analysis for fragmet #1(B:902:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.010

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

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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	B	904	GLN	0	-0.013	-0.011	3.768	-2.246	-0.204	-0.025	-0.923	-1.094	0.003
4	B	905	ILE	0	0.051	0.027	2.094	-1.500	-0.682	2.916	-1.276	-2.458	0.004
5	B	906	ALA	0	0.128	0.076	2.748	-3.481	-1.736	0.411	-0.662	-1.494	0.006
6	B	907	ASN	0	0.000	-0.004	4.574	-1.913	-1.792	0.000	-0.031	-0.090	0.000
7	B	908	GLN	0	0.034	-0.018	6.721	-0.050	-0.050	0.000	0.000	0.000	0.000
8	B	909	PHE	0	0.009	0.019	7.325	-0.437	-0.437	0.000	0.000	0.000	0.000
9	B	910	ASN	0	0.092	0.034	8.344	-0.558	-0.558	0.000	0.000	0.000	0.000
10	B	911	LYS	1	0.781	0.920	9.835	-1.807	-1.807	0.000	0.000	0.000	0.000
11	B	912	ALA	0	-0.014	-0.020	12.143	-0.168	-0.168	0.000	0.000	0.000	0.000
12	B	913	ILE	0	0.025	0.017	12.861	-0.131	-0.131	0.000	0.000	0.000	0.000
13	B	914	SER	0	0.044	0.026	15.302	-0.096	-0.096	0.000	0.000	0.000	0.000
14	B	915	GLN	0	-0.027	0.001	17.153	-0.069	-0.069	0.000	0.000	0.000	0.000
15	B	916	ILE	0	0.028	0.012	16.643	-0.070	-0.070	0.000	0.000	0.000	0.000
16	B	917	GLN	0	-0.062	-0.051	19.203	-0.018	-0.018	0.000	0.000	0.000	0.000
17	B	918	GLU	-1	-0.879	-0.933	21.207	0.311	0.311	0.000	0.000	0.000	0.000
18	B	919	SER	0	-0.069	-0.042	22.853	-0.039	-0.039	0.000	0.000	0.000	0.000
19	B	920	LEU	0	-0.016	0.007	22.511	-0.029	-0.029	0.000	0.000	0.000	0.000
20	B	921	THR	0	0.055	0.026	25.037	-0.032	-0.032	0.000	0.000	0.000	0.000
21	B	922	THR	0	0.002	0.001	27.298	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	923	THR	0	-0.052	-0.045	28.002	-0.021	-0.021	0.000	0.000	0.000	0.000
23	B	924	SER	0	0.022	0.014	29.656	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	925	THR	0	-0.019	0.001	31.875	-0.014	-0.014	0.000	0.000	0.000	0.000
25	B	926	ALA	0	0.012	-0.003	33.597	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	927	LEU	0	-0.010	-0.015	33.006	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	928	GLY	0	-0.015	-0.009	36.169	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	929	LYN	0	-0.002	0.003	35.264	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	930	LEU	0	-0.071	-0.025	38.562	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	931	GLN	0	0.022	-0.004	40.279	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	932	ASP	-1	-0.853	-0.918	42.202	0.099	0.099	0.000	0.000	0.000	0.000
32	B	933	VAL	0	0.050	0.011	44.435	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	934	VAL	0	-0.045	-0.010	44.213	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	935	ASN	0	-0.005	-0.026	44.866	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	936	GLN	0	-0.063	-0.020	48.010	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	937	ASN	0	0.030	-0.001	49.749	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	938	ALA	0	-0.046	0.001	50.715	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	939	GLN	0	0.015	-0.014	52.395	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	940	ALA	0	0.045	0.030	54.229	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	941	LEU	0	-0.010	-0.003	55.395	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	942	ASN	0	0.026	-0.005	55.932	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	943	THR	0	-0.037	-0.017	57.883	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	944	LEU	0	-0.002	-0.006	60.165	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	945	VAL	0	0.017	0.012	61.196	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	946	LYS	1	0.794	0.923	59.824	-0.049	-0.049	0.000	0.000	0.000	0.000
46	B	947	GLN	0	-0.032	-0.013	63.948	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	1150	ILE	0	-0.012	-0.018	64.958	0.000	0.000	0.000	0.000	0.000	0.000
48	B	1151	SER	0	0.045	0.016	63.957	0.000	0.000	0.000	0.000	0.000	0.000
49	B	1152	GLY	0	0.011	0.009	61.405	0.001	0.001	0.000	0.000	0.000	0.000
50	B	1153	ILE	0	-0.037	-0.008	59.789	0.001	0.001	0.000	0.000	0.000	0.000
51	B	1154	ASN	0	-0.039	-0.020	56.896	0.001	0.001	0.000	0.000	0.000	0.000
52	B	1155	ALA	0	-0.028	-0.015	54.618	0.001	0.001	0.000	0.000	0.000	0.000
53	B	1156	SER	0	0.013	0.014	49.641	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	1157	VAL	0	-0.006	0.001	47.782	0.003	0.003	0.000	0.000	0.000	0.000
55	B	1158	VAL	0	-0.011	-0.013	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	1159	ASN	0	-0.007	0.006	41.174	0.004	0.004	0.000	0.000	0.000	0.000
57	B	1160	ILE	0	0.037	0.011	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	1161	GLN	0	0.062	0.053	36.982	0.006	0.006	0.000	0.000	0.000	0.000
59	B	1162	GLU	-1	-0.875	-0.931	35.774	0.074	0.074	0.000	0.000	0.000	0.000
60	B	1163	GLU	-1	-0.908	-0.959	33.917	0.088	0.088	0.000	0.000	0.000	0.000
61	B	1164	ILE	0	-0.071	-0.038	32.381	0.013	0.013	0.000	0.000	0.000	0.000
62	B	1165	ASP	-1	-0.920	-0.969	31.638	0.132	0.132	0.000	0.000	0.000	0.000
63	B	1166	ARG	1	0.887	0.943	29.924	-0.076	-0.076	0.000	0.000	0.000	0.000
64	B	1167	LEU	0	-0.012	-0.006	27.426	0.012	0.012	0.000	0.000	0.000	0.000
65	B	1168	ASN	0	0.022	0.064	26.153	0.040	0.040	0.000	0.000	0.000	0.000
66	B	1169	GLU	-1	-0.842	-0.916	25.815	0.156	0.156	0.000	0.000	0.000	0.000
67	B	1170	VAL	0	-0.019	-0.023	22.680	0.018	0.018	0.000	0.000	0.000	0.000
68	B	1171	ALA	0	0.052	0.007	21.894	0.034	0.034	0.000	0.000	0.000	0.000
69	B	1172	LYS	1	0.771	0.876	21.410	-0.132	-0.132	0.000	0.000	0.000	0.000
70	B	1173	ASN	0	0.023	-0.008	20.718	0.038	0.038	0.000	0.000	0.000	0.000
71	B	1174	LEU	0	0.065	0.050	17.137	0.015	0.015	0.000	0.000	0.000	0.000
72	B	1175	ASN	0	-0.008	-0.004	16.114	0.116	0.116	0.000	0.000	0.000	0.000
73	B	1176	GLU	-1	-0.992	-1.002	16.088	0.154	0.154	0.000	0.000	0.000	0.000
74	B	1177	SER	0	-0.138	-0.051	13.303	-0.043	-0.043	0.000	0.000	0.000	0.000
75	B	1178	LEU	0	-0.049	-0.033	11.151	0.142	0.142	0.000	0.000	0.000	0.000
76	B	1179	ILE	0	-0.020	-0.002	4.752	0.112	0.239	-0.001	-0.002	-0.124	0.000
77	B	1180	ASP	-1	-0.798	-0.912	6.836	0.822	0.822	0.000	0.000	0.000	0.000
78	B	1181	LEU	0	-0.060	-0.037	7.490	0.200	0.200	0.000	0.000	0.000	0.000
79	B	1182	GLN	0	-0.108	-0.051	7.931	0.138	0.138	0.000	0.000	0.000	0.000
80	B	1183	GLU	-1	-0.909	-0.958	8.486	-0.228	-0.228	0.000	0.000	0.000	0.000
81	B	1184	LEU	0	-0.097	-0.019	3.089	-2.442	-1.031	0.318	-0.440	-1.289	0.003

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Interactive mode: IFIE and PIEDA for fragment #1(B:902:GLN)