FMO DATABASE

FMODB ID: QVNNY

Calculation Name: 1WNC-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WNC

Chain ID: D

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-385156.383792
FMO2-HF: Nuclear repulsion	355888.10091
FMO2-HF: Total energy	-29268.282882
FMO2-MP2: Total energy	-29355.471873

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(D:901:ASN)

Summations of interaction energy for fragment #1(D:901:ASN)

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.
-17.947	-12.043	0.268	-2.683	-3.49	0.015

Interaction energy analysis for fragmet #1(D:901:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / 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

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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	D	903	LYS	1	0.979	1.003	2.774	-14.360	-9.345	0.256	-2.432	-2.839	0.013
4	D	904	GLN	0	-0.026	-0.051	3.821	-0.802	-0.057	0.013	-0.228	-0.531	0.002
5	D	905	ILE	0	-0.005	0.014	5.155	-1.504	-1.360	-0.001	-0.023	-0.120	0.000
6	D	906	ALA	0	0.060	0.040	6.696	-0.557	-0.557	0.000	0.000	0.000	0.000
7	D	907	ASN	0	0.036	0.003	9.022	-0.594	-0.594	0.000	0.000	0.000	0.000
8	D	908	GLN	0	-0.003	0.010	7.626	-0.110	-0.110	0.000	0.000	0.000	0.000
9	D	909	PHE	0	0.034	0.020	10.349	-0.168	-0.168	0.000	0.000	0.000	0.000
10	D	910	ASN	0	0.020	-0.014	12.379	-0.160	-0.160	0.000	0.000	0.000	0.000
11	D	911	LYS	1	0.954	0.985	14.624	-0.974	-0.974	0.000	0.000	0.000	0.000
12	D	912	ALA	0	-0.017	-0.008	13.934	-0.087	-0.087	0.000	0.000	0.000	0.000
13	D	913	ILE	0	-0.026	-0.004	15.868	-0.083	-0.083	0.000	0.000	0.000	0.000
14	D	914	SER	0	0.007	-0.014	18.539	-0.025	-0.025	0.000	0.000	0.000	0.000
15	D	915	GLN	0	-0.032	0.011	19.330	0.017	0.017	0.000	0.000	0.000	0.000
16	D	916	ILE	0	0.010	0.007	19.101	-0.035	-0.035	0.000	0.000	0.000	0.000
17	D	917	GLN	0	0.042	0.005	22.166	-0.019	-0.019	0.000	0.000	0.000	0.000
18	D	918	GLU	-1	-0.868	-0.927	24.835	0.244	0.244	0.000	0.000	0.000	0.000
19	D	919	SER	0	-0.066	0.003	25.152	-0.023	-0.023	0.000	0.000	0.000	0.000
20	D	920	LEU	0	0.049	0.009	26.063	-0.019	-0.019	0.000	0.000	0.000	0.000
21	D	921	THR	0	0.033	0.027	28.733	-0.004	-0.004	0.000	0.000	0.000	0.000
22	D	922	THR	0	-0.113	-0.098	29.652	-0.010	-0.010	0.000	0.000	0.000	0.000
23	D	923	THR	0	-0.085	-0.064	30.578	-0.014	-0.014	0.000	0.000	0.000	0.000
24	D	924	SER	0	0.034	0.021	32.949	-0.013	-0.013	0.000	0.000	0.000	0.000
25	D	925	THR	0	-0.026	-0.010	34.947	-0.003	-0.003	0.000	0.000	0.000	0.000
26	D	926	ALA	0	0.000	0.012	35.823	-0.008	-0.008	0.000	0.000	0.000	0.000
27	D	927	LEU	0	-0.009	0.009	36.747	-0.004	-0.004	0.000	0.000	0.000	0.000
28	D	928	GLY	0	0.087	0.032	38.613	-0.005	-0.005	0.000	0.000	0.000	0.000
29	D	929	LYS	1	0.974	0.971	40.116	-0.085	-0.085	0.000	0.000	0.000	0.000
30	D	930	LEU	0	-0.082	-0.040	40.639	-0.003	-0.003	0.000	0.000	0.000	0.000
31	D	931	GLN	0	0.075	0.050	43.477	-0.010	-0.010	0.000	0.000	0.000	0.000
32	D	932	ASP	-1	-0.887	-0.935	45.087	0.050	0.050	0.000	0.000	0.000	0.000
33	D	933	VAL	0	0.000	-0.011	46.442	-0.004	-0.004	0.000	0.000	0.000	0.000
34	D	934	VAL	0	0.045	0.031	46.688	-0.002	-0.002	0.000	0.000	0.000	0.000
35	D	935	ASN	0	0.001	-0.019	48.667	-0.006	-0.006	0.000	0.000	0.000	0.000
36	D	936	GLN	0	-0.082	-0.030	51.170	-0.002	-0.002	0.000	0.000	0.000	0.000
37	D	937	ASN	0	-0.056	-0.039	51.968	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	938	ALA	0	0.054	0.004	53.551	-0.002	-0.002	0.000	0.000	0.000	0.000
39	D	939	GLN	0	0.041	0.015	55.192	-0.003	-0.003	0.000	0.000	0.000	0.000
40	D	940	ALA	0	0.036	0.042	56.864	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	941	LEU	0	0.035	-0.011	55.386	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	942	ASN	0	-0.013	-0.005	58.837	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	943	THR	0	-0.085	-0.058	60.367	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	944	LEU	0	-0.112	-0.047	62.415	0.000	0.000	0.000	0.000	0.000	0.000
45	D	945	VAL	0	-0.023	-0.008	62.961	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	946	LYS	1	0.921	0.966	64.882	-0.016	-0.016	0.000	0.000	0.000	0.000
47	D	947	GLN	0	-0.038	0.001	66.429	0.000	0.000	0.000	0.000	0.000	0.000
48	D	1152	GLY	0	0.041	0.023	66.165	0.000	0.000	0.000	0.000	0.000	0.000
49	D	1153	ILE	0	-0.046	-0.033	62.028	-0.001	-0.001	0.000	0.000	0.000	0.000
50	D	1154	ASN	0	0.022	0.004	58.601	0.003	0.003	0.000	0.000	0.000	0.000
51	D	1155	ALA	0	-0.050	0.024	56.089	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	1156	SER	0	-0.015	-0.031	54.399	0.002	0.002	0.000	0.000	0.000	0.000
53	D	1157	VAL	0	0.015	0.008	50.518	0.002	0.002	0.000	0.000	0.000	0.000
54	D	1158	VAL	0	0.011	0.008	46.644	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	1159	ASN	0	0.005	0.013	46.533	0.007	0.007	0.000	0.000	0.000	0.000
56	D	1160	ILE	0	-0.021	-0.009	40.780	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	1161	GLN	0	-0.043	-0.029	41.779	0.002	0.002	0.000	0.000	0.000	0.000
58	D	1162	GLU	-1	-0.863	-0.936	40.403	0.007	0.007	0.000	0.000	0.000	0.000
59	D	1163	GLU	-1	-0.791	-0.877	37.336	0.010	0.010	0.000	0.000	0.000	0.000
60	D	1164	ILE	0	-0.011	0.017	36.243	0.005	0.005	0.000	0.000	0.000	0.000
61	D	1165	ASP	-1	-0.809	-0.896	35.977	0.068	0.068	0.000	0.000	0.000	0.000
62	D	1166	ARG	1	0.717	0.822	34.752	0.001	0.001	0.000	0.000	0.000	0.000
63	D	1167	LEU	0	-0.040	-0.034	31.285	0.003	0.003	0.000	0.000	0.000	0.000
64	D	1168	ASN	0	0.030	0.013	31.350	0.017	0.017	0.000	0.000	0.000	0.000
65	D	1169	GLU	-1	-0.834	-0.899	31.589	0.128	0.128	0.000	0.000	0.000	0.000
66	D	1170	VAL	0	-0.076	-0.038	27.527	0.006	0.006	0.000	0.000	0.000	0.000
67	D	1171	ALA	0	0.010	0.009	27.306	0.011	0.011	0.000	0.000	0.000	0.000
68	D	1172	LYS	1	0.792	0.896	27.371	-0.109	-0.109	0.000	0.000	0.000	0.000
69	D	1173	ASN	0	-0.061	-0.015	26.606	0.032	0.032	0.000	0.000	0.000	0.000
70	D	1174	LEU	0	0.054	0.002	21.680	-0.016	-0.016	0.000	0.000	0.000	0.000
71	D	1175	ASN	0	0.016	0.012	21.152	0.034	0.034	0.000	0.000	0.000	0.000
72	D	1176	GLU	-1	-0.887	-0.945	21.406	0.243	0.243	0.000	0.000	0.000	0.000
73	D	1177	SER	0	-0.092	-0.026	19.937	0.006	0.006	0.000	0.000	0.000	0.000
74	D	1178	LEU	0	-0.040	-0.017	16.368	0.008	0.008	0.000	0.000	0.000	0.000
75	D	1179	ILE	0	-0.046	-0.022	12.223	0.032	0.032	0.000	0.000	0.000	0.000
76	D	1180	ASP	-1	-0.817	-0.882	15.421	0.826	0.826	0.000	0.000	0.000	0.000
77	D	1181	LEU	0	-0.153	-0.095	11.999	0.147	0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:901:ASN)