FMO DATABASE

FMODB ID: 6YGGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-365228.157067
FMO2-HF: Nuclear repulsion	336962.611511
FMO2-HF: Total energy	-28265.545555
FMO2-MP2: Total energy	-28349.768209

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.
-6.628	-2.011	0.104	-2.149	-2.573	0.008

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 : 0.015 / q_NPA : -0.006

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	0.949	0.981	3.052	-4.328	-0.640	0.095	-1.846	-1.937	0.010
4	E	904	GLN	0	0.008	-0.002	3.571	-2.046	-1.117	0.009	-0.303	-0.636	-0.002
5	E	905	ILE	0	0.100	0.033	5.080	-0.334	-0.334	0.000	0.000	0.000	0.000
6	E	906	ALA	0	-0.021	0.004	7.140	0.169	0.169	0.000	0.000	0.000	0.000
7	E	907	ASN	0	0.026	0.005	8.256	0.027	0.027	0.000	0.000	0.000	0.000
8	E	908	GLN	0	0.019	0.003	9.413	-0.074	-0.074	0.000	0.000	0.000	0.000
9	E	909	PHE	0	-0.039	-0.003	11.132	0.022	0.022	0.000	0.000	0.000	0.000
10	E	910	ASN	0	-0.014	-0.021	12.755	0.056	0.056	0.000	0.000	0.000	0.000
11	E	911	LYS	1	0.930	0.987	12.836	0.094	0.094	0.000	0.000	0.000	0.000
12	E	912	ALA	0	-0.021	-0.014	14.843	0.016	0.016	0.000	0.000	0.000	0.000
13	E	913	ILE	0	0.012	-0.006	16.709	0.018	0.018	0.000	0.000	0.000	0.000
14	E	914	SER	0	0.042	0.037	19.022	0.010	0.010	0.000	0.000	0.000	0.000
15	E	915	GLN	0	0.015	0.002	20.032	0.013	0.013	0.000	0.000	0.000	0.000
16	E	916	ILE	0	-0.022	0.008	21.029	0.008	0.008	0.000	0.000	0.000	0.000
17	E	917	GLN	0	0.056	0.043	22.624	0.007	0.007	0.000	0.000	0.000	0.000
18	E	918	GLU	-1	-0.945	-0.982	23.897	-0.057	-0.057	0.000	0.000	0.000	0.000
19	E	919	SER	0	-0.091	-0.061	26.412	0.007	0.007	0.000	0.000	0.000	0.000
20	E	920	LEU	0	0.021	0.025	27.089	0.005	0.005	0.000	0.000	0.000	0.000
21	E	921	THR	0	0.051	0.036	30.125	0.003	0.003	0.000	0.000	0.000	0.000
22	E	922	THR	0	-0.022	-0.017	30.270	0.005	0.005	0.000	0.000	0.000	0.000
23	E	923	THR	0	-0.025	-0.020	31.570	0.004	0.004	0.000	0.000	0.000	0.000
24	E	924	SER	0	0.066	0.007	33.924	0.002	0.002	0.000	0.000	0.000	0.000
25	E	925	THR	0	0.021	0.022	35.355	0.004	0.004	0.000	0.000	0.000	0.000
26	E	926	ALA	0	-0.067	-0.030	36.602	0.003	0.003	0.000	0.000	0.000	0.000
27	E	927	LEU	0	-0.026	-0.030	38.069	0.002	0.002	0.000	0.000	0.000	0.000
28	E	928	GLY	0	-0.003	-0.001	39.890	0.001	0.001	0.000	0.000	0.000	0.000
29	E	929	LYS	1	0.960	0.969	39.838	0.029	0.029	0.000	0.000	0.000	0.000
30	E	930	LEU	0	-0.026	0.001	42.519	0.002	0.002	0.000	0.000	0.000	0.000
31	E	931	GLN	0	0.000	-0.014	44.092	0.000	0.000	0.000	0.000	0.000	0.000
32	E	932	ASP	-1	-0.887	-0.947	45.698	-0.024	-0.024	0.000	0.000	0.000	0.000
33	E	933	VAL	0	-0.025	-0.016	47.351	0.001	0.001	0.000	0.000	0.000	0.000
34	E	934	VAL	0	-0.023	-0.020	47.832	0.001	0.001	0.000	0.000	0.000	0.000
35	E	935	ASN	0	-0.008	-0.012	49.840	0.001	0.001	0.000	0.000	0.000	0.000
36	E	936	GLN	0	0.024	0.028	52.284	0.000	0.000	0.000	0.000	0.000	0.000
37	E	937	ASN	0	0.074	0.009	53.613	0.001	0.001	0.000	0.000	0.000	0.000
38	E	938	ALA	0	-0.058	0.008	54.120	0.001	0.001	0.000	0.000	0.000	0.000
39	E	939	GLN	0	0.001	-0.014	55.884	0.000	0.000	0.000	0.000	0.000	0.000
40	E	940	ALA	0	0.000	0.004	58.217	0.001	0.001	0.000	0.000	0.000	0.000
41	E	941	LEU	0	-0.020	-0.013	57.317	0.001	0.001	0.000	0.000	0.000	0.000
42	E	942	ASN	0	0.040	0.009	60.322	0.000	0.000	0.000	0.000	0.000	0.000
43	E	943	THR	0	-0.032	-0.016	62.434	0.001	0.001	0.000	0.000	0.000	0.000
44	E	944	LEU	0	-0.006	0.010	63.863	0.001	0.001	0.000	0.000	0.000	0.000
45	E	945	VAL	0	-0.024	-0.007	65.372	0.000	0.000	0.000	0.000	0.000	0.000
46	E	946	LYS	1	0.932	0.961	66.311	0.014	0.014	0.000	0.000	0.000	0.000
47	E	947	GLN	0	-0.048	-0.022	68.226	0.000	0.000	0.000	0.000	0.000	0.000
48	E	948	LEU	0	-0.037	0.000	69.821	0.000	0.000	0.000	0.000	0.000	0.000
49	E	1153	ILE	0	-0.015	-0.019	63.379	0.000	0.000	0.000	0.000	0.000	0.000
50	E	1154	ASN	0	-0.012	-0.029	59.854	0.000	0.000	0.000	0.000	0.000	0.000
51	E	1155	ALA	0	-0.021	0.010	58.034	0.000	0.000	0.000	0.000	0.000	0.000
52	E	1156	SER	0	-0.027	0.006	53.266	-0.001	-0.001	0.000	0.000	0.000	0.000
53	E	1157	VAL	0	-0.010	-0.005	52.476	0.000	0.000	0.000	0.000	0.000	0.000
54	E	1158	VAL	0	0.069	0.015	46.845	0.000	0.000	0.000	0.000	0.000	0.000
55	E	1159	ASN	0	-0.053	-0.028	46.871	-0.001	-0.001	0.000	0.000	0.000	0.000
56	E	1160	ILE	0	0.049	0.049	41.521	0.000	0.000	0.000	0.000	0.000	0.000
57	E	1161	GLN	0	-0.013	-0.011	41.833	-0.002	-0.002	0.000	0.000	0.000	0.000
58	E	1162	GLU	-1	-0.828	-0.919	40.705	-0.046	-0.046	0.000	0.000	0.000	0.000
59	E	1163	GLU	-1	-0.902	-0.938	38.315	-0.041	-0.041	0.000	0.000	0.000	0.000
60	E	1164	ILE	0	-0.097	-0.062	37.030	-0.003	-0.003	0.000	0.000	0.000	0.000
61	E	1165	ASP	-1	-0.902	-0.937	37.942	-0.044	-0.044	0.000	0.000	0.000	0.000
62	E	1166	ARG	1	0.847	0.922	32.748	0.057	0.057	0.000	0.000	0.000	0.000
63	E	1167	LEU	0	-0.015	-0.020	32.110	-0.004	-0.004	0.000	0.000	0.000	0.000
64	E	1168	ASN	0	0.009	0.003	31.238	-0.004	-0.004	0.000	0.000	0.000	0.000
65	E	1169	GLU	-1	-0.756	-0.868	31.382	-0.069	-0.069	0.000	0.000	0.000	0.000
66	E	1170	VAL	0	-0.107	-0.045	27.260	-0.005	-0.005	0.000	0.000	0.000	0.000
67	E	1171	ALA	0	0.053	0.016	27.099	-0.007	-0.007	0.000	0.000	0.000	0.000
68	E	1172	LYS	1	0.851	0.927	26.530	0.060	0.060	0.000	0.000	0.000	0.000
69	E	1173	ASN	0	-0.068	-0.030	26.612	-0.001	-0.001	0.000	0.000	0.000	0.000
70	E	1174	LEU	0	-0.006	-0.017	21.916	-0.008	-0.008	0.000	0.000	0.000	0.000
71	E	1175	ASN	0	0.000	0.006	21.878	-0.009	-0.009	0.000	0.000	0.000	0.000
72	E	1176	GLU	-1	-0.929	-0.968	21.147	-0.131	-0.131	0.000	0.000	0.000	0.000
73	E	1177	SER	0	-0.077	-0.024	17.558	-0.027	-0.027	0.000	0.000	0.000	0.000
74	E	1178	LEU	0	-0.006	0.007	12.928	-0.009	-0.009	0.000	0.000	0.000	0.000

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