FMO DATABASE

FMODB ID: ZVNNN

Calculation Name: 1WNC-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WNC

Chain ID: E

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	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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-365500.879621
FMO2-HF: Nuclear repulsion	337234.03541
FMO2-HF: Total energy	-28266.844212
FMO2-MP2: Total energy	-28350.863842

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(E:901:ASN)

Summations of interaction energy for fragment #1(E: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.
-6.908	-1.864	0.199	-2.208	-3.033	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / 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

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	E	903	LYS	1	0.966	0.993	3.196	-3.578	-0.824	0.101	-1.281	-1.574	0.007
4	E	904	GLN	0	-0.013	-0.002	3.044	-3.480	-1.414	0.099	-0.908	-1.256	-0.008
5	E	905	ILE	0	0.014	0.016	4.847	-0.077	0.147	-0.001	-0.019	-0.203	0.000
6	E	906	ALA	0	0.024	0.007	7.180	0.222	0.222	0.000	0.000	0.000	0.000
7	E	907	ASN	0	0.020	-0.004	7.676	0.027	0.027	0.000	0.000	0.000	0.000
8	E	908	GLN	0	-0.026	-0.004	9.469	-0.039	-0.039	0.000	0.000	0.000	0.000
9	E	909	PHE	0	0.029	0.006	11.183	0.047	0.047	0.000	0.000	0.000	0.000
10	E	910	ASN	0	-0.012	-0.022	12.804	0.051	0.051	0.000	0.000	0.000	0.000
11	E	911	LYS	1	0.952	0.974	13.014	0.071	0.071	0.000	0.000	0.000	0.000
12	E	912	ALA	0	-0.036	-0.014	15.280	0.017	0.017	0.000	0.000	0.000	0.000
13	E	913	ILE	0	0.010	0.007	17.088	0.015	0.015	0.000	0.000	0.000	0.000
14	E	914	SER	0	0.021	0.025	19.068	0.009	0.009	0.000	0.000	0.000	0.000
15	E	915	GLN	0	0.033	0.015	20.021	0.012	0.012	0.000	0.000	0.000	0.000
16	E	916	ILE	0	-0.026	0.004	21.337	0.007	0.007	0.000	0.000	0.000	0.000
17	E	917	GLN	0	0.013	0.000	22.561	0.005	0.005	0.000	0.000	0.000	0.000
18	E	918	GLU	-1	-0.902	-0.957	23.878	-0.030	-0.030	0.000	0.000	0.000	0.000
19	E	919	SER	0	-0.076	-0.037	26.347	0.005	0.005	0.000	0.000	0.000	0.000
20	E	920	LEU	0	0.034	0.036	27.096	0.004	0.004	0.000	0.000	0.000	0.000
21	E	921	THR	0	0.073	0.053	29.901	0.002	0.002	0.000	0.000	0.000	0.000
22	E	922	THR	0	-0.053	-0.028	30.202	0.004	0.004	0.000	0.000	0.000	0.000
23	E	923	THR	0	-0.039	-0.031	31.593	0.004	0.004	0.000	0.000	0.000	0.000
24	E	924	SER	0	-0.012	-0.031	33.605	0.001	0.001	0.000	0.000	0.000	0.000
25	E	925	THR	0	-0.058	-0.038	35.207	0.002	0.002	0.000	0.000	0.000	0.000
26	E	926	ALA	0	-0.041	-0.019	36.742	0.002	0.002	0.000	0.000	0.000	0.000
27	E	927	LEU	0	0.014	0.001	37.742	0.002	0.002	0.000	0.000	0.000	0.000
28	E	928	GLY	0	0.044	0.016	39.659	0.001	0.001	0.000	0.000	0.000	0.000
29	E	929	LYS	1	0.940	0.977	39.665	0.014	0.014	0.000	0.000	0.000	0.000
30	E	930	LEU	0	-0.008	-0.002	42.797	0.001	0.001	0.000	0.000	0.000	0.000
31	E	931	GLN	0	0.003	-0.017	44.128	0.000	0.000	0.000	0.000	0.000	0.000
32	E	932	ASP	-1	-0.861	-0.922	45.904	-0.013	-0.013	0.000	0.000	0.000	0.000
33	E	933	VAL	0	-0.040	-0.015	47.393	0.001	0.001	0.000	0.000	0.000	0.000
34	E	934	VAL	0	-0.011	-0.006	48.060	0.001	0.001	0.000	0.000	0.000	0.000
35	E	935	ASN	0	0.046	0.018	49.776	0.001	0.001	0.000	0.000	0.000	0.000
36	E	936	GLN	0	-0.019	-0.005	52.131	0.000	0.000	0.000	0.000	0.000	0.000
37	E	937	ASN	0	0.012	-0.011	53.340	0.000	0.000	0.000	0.000	0.000	0.000
38	E	938	ALA	0	0.017	0.025	54.562	0.001	0.001	0.000	0.000	0.000	0.000
39	E	939	GLN	0	0.039	0.014	56.319	0.000	0.000	0.000	0.000	0.000	0.000
40	E	940	ALA	0	-0.005	0.013	58.084	0.000	0.000	0.000	0.000	0.000	0.000
41	E	941	LEU	0	-0.009	-0.009	57.435	0.000	0.000	0.000	0.000	0.000	0.000
42	E	942	ASN	0	-0.020	-0.014	59.956	0.000	0.000	0.000	0.000	0.000	0.000
43	E	943	THR	0	-0.031	-0.029	62.198	0.000	0.000	0.000	0.000	0.000	0.000
44	E	944	LEU	0	-0.023	0.001	63.913	0.000	0.000	0.000	0.000	0.000	0.000
45	E	945	VAL	0	0.029	0.020	65.263	0.000	0.000	0.000	0.000	0.000	0.000
46	E	946	LYS	1	0.911	0.957	66.241	0.007	0.007	0.000	0.000	0.000	0.000
47	E	947	GLN	0	-0.056	-0.034	67.716	0.000	0.000	0.000	0.000	0.000	0.000
48	E	948	LEU	0	-0.058	-0.016	70.261	0.000	0.000	0.000	0.000	0.000	0.000
49	E	1153	ILE	0	-0.005	-0.013	63.784	0.000	0.000	0.000	0.000	0.000	0.000
50	E	1154	ASN	0	-0.010	-0.020	60.231	0.000	0.000	0.000	0.000	0.000	0.000
51	E	1155	ALA	0	-0.006	0.010	57.954	0.000	0.000	0.000	0.000	0.000	0.000
52	E	1156	SER	0	-0.047	-0.020	53.346	-0.001	-0.001	0.000	0.000	0.000	0.000
53	E	1157	VAL	0	0.010	0.007	52.692	0.000	0.000	0.000	0.000	0.000	0.000
54	E	1158	VAL	0	0.014	0.008	46.859	0.000	0.000	0.000	0.000	0.000	0.000
55	E	1159	ASN	0	-0.019	-0.011	46.760	0.000	0.000	0.000	0.000	0.000	0.000
56	E	1160	ILE	0	0.028	0.030	41.515	0.000	0.000	0.000	0.000	0.000	0.000
57	E	1161	GLN	0	-0.018	-0.009	41.799	-0.002	-0.002	0.000	0.000	0.000	0.000
58	E	1162	GLU	-1	-0.749	-0.858	40.215	-0.036	-0.036	0.000	0.000	0.000	0.000
59	E	1163	GLU	-1	-0.877	-0.942	38.151	-0.026	-0.026	0.000	0.000	0.000	0.000
60	E	1164	ILE	0	-0.065	-0.038	36.899	-0.002	-0.002	0.000	0.000	0.000	0.000
61	E	1165	ASP	-1	-0.895	-0.950	36.774	-0.032	-0.032	0.000	0.000	0.000	0.000
62	E	1166	ARG	1	0.725	0.833	33.568	0.037	0.037	0.000	0.000	0.000	0.000
63	E	1167	LEU	0	0.006	0.004	32.099	-0.004	-0.004	0.000	0.000	0.000	0.000
64	E	1168	ASN	0	0.014	-0.001	31.189	-0.003	-0.003	0.000	0.000	0.000	0.000
65	E	1169	GLU	-1	-0.770	-0.866	31.338	-0.050	-0.050	0.000	0.000	0.000	0.000
66	E	1170	VAL	0	-0.020	-0.010	27.597	-0.005	-0.005	0.000	0.000	0.000	0.000
67	E	1171	ALA	0	0.006	0.008	26.969	-0.006	-0.006	0.000	0.000	0.000	0.000
68	E	1172	LYS	1	0.787	0.886	26.504	0.044	0.044	0.000	0.000	0.000	0.000
69	E	1173	ASN	0	-0.087	-0.044	27.134	0.002	0.002	0.000	0.000	0.000	0.000
70	E	1174	LEU	0	0.022	0.006	22.003	-0.007	-0.007	0.000	0.000	0.000	0.000
71	E	1175	ASN	0	-0.038	-0.019	21.713	-0.007	-0.007	0.000	0.000	0.000	0.000
72	E	1176	GLU	-1	-0.868	-0.930	21.430	-0.096	-0.096	0.000	0.000	0.000	0.000
73	E	1177	SER	0	-0.068	-0.027	18.230	-0.019	-0.019	0.000	0.000	0.000	0.000
74	E	1178	LEU	0	-0.015	0.010	13.598	-0.014	-0.014	0.000	0.000	0.000	0.000

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