FMO DATABASE

FMODB ID: R8YY8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-386060.607866
FMO2-HF: Nuclear repulsion	356793.825211
FMO2-HF: Total energy	-29266.782655
FMO2-MP2: Total energy	-29354.241533

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.
-15.866	-10.189	0.198	-2.469	-3.405	0.014

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 : 0.013 / 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

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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	0.981	1.005	2.920	-12.934	-8.096	0.190	-2.272	-2.756	0.013
4	D	904	GLN	0	-0.026	-0.046	3.901	-0.298	0.395	0.009	-0.178	-0.524	0.001
5	D	905	ILE	0	-0.007	0.017	5.207	-1.421	-1.275	-0.001	-0.019	-0.125	0.000
6	D	906	ALA	0	0.067	0.037	6.725	-0.465	-0.465	0.000	0.000	0.000	0.000
7	D	907	ASN	0	0.030	-0.007	8.699	-0.489	-0.489	0.000	0.000	0.000	0.000
8	D	908	GLN	0	0.001	0.008	7.503	0.051	0.051	0.000	0.000	0.000	0.000
9	D	909	PHE	0	0.030	0.021	10.407	-0.131	-0.131	0.000	0.000	0.000	0.000
10	D	910	ASN	0	0.028	-0.005	12.426	-0.179	-0.179	0.000	0.000	0.000	0.000
11	D	911	LYS	1	0.943	0.973	14.496	-0.830	-0.830	0.000	0.000	0.000	0.000
12	D	912	ALA	0	-0.026	-0.007	13.932	-0.065	-0.065	0.000	0.000	0.000	0.000
13	D	913	ILE	0	-0.030	-0.002	15.922	-0.059	-0.059	0.000	0.000	0.000	0.000
14	D	914	SER	0	0.007	-0.055	18.589	-0.011	-0.011	0.000	0.000	0.000	0.000
15	D	915	GLN	0	0.012	0.019	19.129	0.029	0.029	0.000	0.000	0.000	0.000
16	D	916	ILE	0	-0.004	0.010	18.975	-0.023	-0.023	0.000	0.000	0.000	0.000
17	D	917	GLN	0	0.046	0.049	22.570	0.006	0.006	0.000	0.000	0.000	0.000
18	D	918	GLU	-1	-0.837	-0.889	25.001	0.168	0.168	0.000	0.000	0.000	0.000
19	D	919	SER	0	-0.051	0.065	25.269	-0.017	-0.017	0.000	0.000	0.000	0.000
20	D	920	LEU	0	0.054	-0.010	26.115	-0.013	-0.013	0.000	0.000	0.000	0.000
21	D	921	THR	0	0.040	0.040	28.600	0.000	0.000	0.000	0.000	0.000	0.000
22	D	922	THR	0	-0.207	-0.214	29.515	-0.003	-0.003	0.000	0.000	0.000	0.000
23	D	923	THR	0	-0.073	-0.043	30.924	-0.009	-0.009	0.000	0.000	0.000	0.000
24	D	924	SER	0	0.065	0.033	32.933	-0.009	-0.009	0.000	0.000	0.000	0.000
25	D	925	THR	0	-0.012	0.000	34.996	0.001	0.001	0.000	0.000	0.000	0.000
26	D	926	ALA	0	-0.025	-0.002	35.902	-0.006	-0.006	0.000	0.000	0.000	0.000
27	D	927	LEU	0	-0.009	0.013	36.664	-0.002	-0.002	0.000	0.000	0.000	0.000
28	D	928	GLY	0	0.094	0.033	38.656	-0.003	-0.003	0.000	0.000	0.000	0.000
29	D	929	LYS	1	0.973	0.970	39.979	-0.046	-0.046	0.000	0.000	0.000	0.000
30	D	930	LEU	0	-0.081	-0.042	40.866	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	931	GLN	0	0.070	0.056	43.635	-0.009	-0.009	0.000	0.000	0.000	0.000
32	D	932	ASP	-1	-0.878	-0.936	45.130	0.020	0.020	0.000	0.000	0.000	0.000
33	D	933	VAL	0	0.005	-0.010	46.905	-0.003	-0.003	0.000	0.000	0.000	0.000
34	D	934	VAL	0	0.043	0.035	46.750	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	935	ASN	0	0.024	-0.015	48.338	-0.005	-0.005	0.000	0.000	0.000	0.000
36	D	936	GLN	0	-0.082	-0.033	51.216	0.000	0.000	0.000	0.000	0.000	0.000
37	D	937	ASN	0	-0.060	-0.040	52.025	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	938	ALA	0	0.091	-0.012	53.589	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	939	GLN	0	0.035	0.021	55.235	-0.002	-0.002	0.000	0.000	0.000	0.000
40	D	940	ALA	0	0.036	0.052	56.908	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	941	LEU	0	0.010	-0.010	55.190	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	942	ASN	0	0.029	0.013	58.877	0.000	0.000	0.000	0.000	0.000	0.000
43	D	943	THR	0	-0.111	-0.071	60.372	0.000	0.000	0.000	0.000	0.000	0.000
44	D	944	LEU	0	-0.102	-0.052	62.457	0.000	0.000	0.000	0.000	0.000	0.000
45	D	945	VAL	0	-0.020	0.000	63.196	0.000	0.000	0.000	0.000	0.000	0.000
46	D	946	LYS	1	0.923	0.964	65.224	0.000	0.000	0.000	0.000	0.000	0.000
47	D	947	GLN	0	-0.053	-0.006	66.514	0.001	0.001	0.000	0.000	0.000	0.000
48	D	1152	GLY	0	0.034	0.020	66.190	0.000	0.000	0.000	0.000	0.000	0.000
49	D	1153	ILE	0	-0.048	-0.032	62.084	-0.001	-0.001	0.000	0.000	0.000	0.000
50	D	1154	ASN	0	0.028	-0.002	59.863	0.003	0.003	0.000	0.000	0.000	0.000
51	D	1155	ALA	0	-0.056	0.042	56.079	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	1156	SER	0	-0.010	-0.019	54.575	0.002	0.002	0.000	0.000	0.000	0.000
53	D	1157	VAL	0	-0.003	-0.011	50.529	0.002	0.002	0.000	0.000	0.000	0.000
54	D	1158	VAL	0	0.005	0.001	46.721	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	1159	ASN	0	-0.028	0.020	46.000	0.004	0.004	0.000	0.000	0.000	0.000
56	D	1160	ILE	0	0.020	0.007	40.709	-0.004	-0.004	0.000	0.000	0.000	0.000
57	D	1161	GLN	0	-0.055	-0.030	41.817	0.002	0.002	0.000	0.000	0.000	0.000
58	D	1162	GLU	-1	-0.912	-0.978	40.592	-0.033	-0.033	0.000	0.000	0.000	0.000
59	D	1163	GLU	-1	-0.818	-0.905	37.375	-0.031	-0.031	0.000	0.000	0.000	0.000
60	D	1164	ILE	0	-0.010	0.023	36.280	0.002	0.002	0.000	0.000	0.000	0.000
61	D	1165	ASP	-1	-0.868	-0.937	36.021	0.018	0.018	0.000	0.000	0.000	0.000
62	D	1166	ARG	1	0.833	0.910	34.697	0.046	0.046	0.000	0.000	0.000	0.000
63	D	1167	LEU	0	-0.044	-0.042	31.008	-0.002	-0.002	0.000	0.000	0.000	0.000
64	D	1168	ASN	0	0.025	0.004	31.393	0.010	0.010	0.000	0.000	0.000	0.000
65	D	1169	GLU	-1	-0.922	-0.958	31.636	0.057	0.057	0.000	0.000	0.000	0.000
66	D	1170	VAL	0	-0.083	-0.032	27.387	-0.001	-0.001	0.000	0.000	0.000	0.000
67	D	1171	ALA	0	0.003	-0.002	27.348	0.004	0.004	0.000	0.000	0.000	0.000
68	D	1172	LYS	1	0.885	0.966	27.422	-0.065	-0.065	0.000	0.000	0.000	0.000
69	D	1173	ASN	0	-0.051	-0.020	26.608	0.029	0.029	0.000	0.000	0.000	0.000
70	D	1174	LEU	0	0.042	-0.002	22.034	-0.017	-0.017	0.000	0.000	0.000	0.000
71	D	1175	ASN	0	-0.004	-0.003	21.152	0.010	0.010	0.000	0.000	0.000	0.000
72	D	1176	GLU	-1	-0.891	-0.957	21.406	0.098	0.098	0.000	0.000	0.000	0.000
73	D	1177	SER	0	-0.075	-0.010	19.928	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	1178	LEU	0	-0.026	-0.012	15.934	-0.018	-0.018	0.000	0.000	0.000	0.000
75	D	1179	ILE	0	-0.061	-0.028	12.363	0.022	0.022	0.000	0.000	0.000	0.000
76	D	1180	ASP	-1	-0.818	-0.864	15.421	0.638	0.638	0.000	0.000	0.000	0.000
77	D	1181	LEU	0	-0.157	-0.112	12.536	0.127	0.127	0.000	0.000	0.000	0.000

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