FMO DATABASE

FMODB ID: KG223

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

Total energy (hartree)

FMO2-HF: Electronic energy	-385784.759765
FMO2-HF: Nuclear repulsion	356515.055315
FMO2-HF: Total energy	-29269.70445
FMO2-MP2: Total energy	-29356.687587

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.
-16.687	-11.917	0.651	-2.091	-3.331	0.013

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 : 0.048 / q_NPA : 0.014

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	0.948	0.978	2.628	-13.863	-10.280	0.629	-1.701	-2.512	0.011
4	D	904	GLN	0	-0.012	-0.029	3.697	-0.736	0.192	0.023	-0.308	-0.644	0.002
5	D	905	ILE	0	0.002	0.012	4.457	-1.622	-1.363	-0.001	-0.082	-0.175	0.000
6	D	906	ALA	0	0.064	0.040	6.011	-0.339	-0.339	0.000	0.000	0.000	0.000
7	D	907	ASN	0	0.007	0.004	8.715	-0.528	-0.528	0.000	0.000	0.000	0.000
8	D	908	GLN	0	-0.030	-0.009	7.428	-0.070	-0.070	0.000	0.000	0.000	0.000
9	D	909	PHE	0	0.021	0.012	10.140	-0.156	-0.156	0.000	0.000	0.000	0.000
10	D	910	ASN	0	0.027	-0.004	12.177	-0.186	-0.186	0.000	0.000	0.000	0.000
11	D	911	LYS	1	0.930	0.962	13.573	-0.809	-0.809	0.000	0.000	0.000	0.000
12	D	912	ALA	0	0.006	0.004	14.138	-0.071	-0.071	0.000	0.000	0.000	0.000
13	D	913	ILE	0	0.009	0.005	15.870	-0.056	-0.056	0.000	0.000	0.000	0.000
14	D	914	SER	0	0.030	0.019	18.099	-0.021	-0.021	0.000	0.000	0.000	0.000
15	D	915	GLN	0	-0.043	-0.029	18.773	0.011	0.011	0.000	0.000	0.000	0.000
16	D	916	ILE	0	0.001	0.016	19.238	-0.036	-0.036	0.000	0.000	0.000	0.000
17	D	917	GLN	0	0.036	0.020	21.399	-0.022	-0.022	0.000	0.000	0.000	0.000
18	D	918	GLU	-1	-0.863	-0.911	24.055	0.208	0.208	0.000	0.000	0.000	0.000
19	D	919	SER	0	-0.027	-0.014	24.320	-0.024	-0.024	0.000	0.000	0.000	0.000
20	D	920	LEU	0	-0.003	0.003	25.974	-0.019	-0.019	0.000	0.000	0.000	0.000
21	D	921	THR	0	0.024	0.006	28.474	-0.007	-0.007	0.000	0.000	0.000	0.000
22	D	922	THR	0	-0.052	-0.038	29.459	-0.007	-0.007	0.000	0.000	0.000	0.000
23	D	923	THR	0	-0.049	-0.033	30.176	-0.014	-0.014	0.000	0.000	0.000	0.000
24	D	924	SER	0	0.009	-0.002	32.696	-0.011	-0.011	0.000	0.000	0.000	0.000
25	D	925	THR	0	-0.037	-0.020	34.349	-0.004	-0.004	0.000	0.000	0.000	0.000
26	D	926	ALA	0	-0.052	-0.030	35.587	-0.005	-0.005	0.000	0.000	0.000	0.000
27	D	927	LEU	0	0.020	0.004	36.734	-0.005	-0.005	0.000	0.000	0.000	0.000
28	D	928	GLY	0	0.059	0.031	38.556	-0.004	-0.004	0.000	0.000	0.000	0.000
29	D	929	LYS	1	0.964	0.975	39.727	-0.074	-0.074	0.000	0.000	0.000	0.000
30	D	930	LEU	0	-0.017	-0.005	39.923	-0.004	-0.004	0.000	0.000	0.000	0.000
31	D	931	GLN	0	0.059	0.042	42.881	-0.008	-0.008	0.000	0.000	0.000	0.000
32	D	932	ASP	-1	-0.894	-0.932	44.791	0.046	0.046	0.000	0.000	0.000	0.000
33	D	933	VAL	0	-0.018	-0.023	46.023	-0.003	-0.003	0.000	0.000	0.000	0.000
34	D	934	VAL	0	0.013	0.018	46.463	-0.003	-0.003	0.000	0.000	0.000	0.000
35	D	935	ASN	0	-0.036	-0.031	48.121	-0.004	-0.004	0.000	0.000	0.000	0.000
36	D	936	GLN	0	0.008	0.000	50.683	-0.003	-0.003	0.000	0.000	0.000	0.000
37	D	937	ASN	0	-0.059	-0.028	50.910	-0.003	-0.003	0.000	0.000	0.000	0.000
38	D	938	ALA	0	0.008	-0.002	53.021	-0.002	-0.002	0.000	0.000	0.000	0.000
39	D	939	GLN	0	-0.004	-0.011	54.839	-0.003	-0.003	0.000	0.000	0.000	0.000
40	D	940	ALA	0	0.025	0.032	56.404	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	941	LEU	0	-0.001	-0.011	55.603	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	942	ASN	0	-0.062	-0.042	58.852	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	943	THR	0	-0.013	-0.022	60.353	0.000	0.000	0.000	0.000	0.000	0.000
44	D	944	LEU	0	-0.011	0.009	62.241	0.000	0.000	0.000	0.000	0.000	0.000
45	D	945	VAL	0	-0.038	-0.020	62.714	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	946	LYS	1	0.857	0.933	62.843	-0.014	-0.014	0.000	0.000	0.000	0.000
47	D	947	GLN	0	-0.062	-0.018	66.040	0.001	0.001	0.000	0.000	0.000	0.000
48	D	1152	GLY	0	0.046	0.025	66.121	0.000	0.000	0.000	0.000	0.000	0.000
49	D	1153	ILE	0	-0.038	-0.031	61.769	-0.001	-0.001	0.000	0.000	0.000	0.000
50	D	1154	ASN	0	0.023	0.009	58.479	0.003	0.003	0.000	0.000	0.000	0.000
51	D	1155	ALA	0	-0.001	0.019	55.917	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	1156	SER	0	-0.007	-0.013	54.615	0.003	0.003	0.000	0.000	0.000	0.000
53	D	1157	VAL	0	0.010	0.000	50.415	0.001	0.001	0.000	0.000	0.000	0.000
54	D	1158	VAL	0	0.016	0.015	46.523	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	1159	ASN	0	0.010	0.010	46.191	0.007	0.007	0.000	0.000	0.000	0.000
56	D	1160	ILE	0	0.006	-0.005	40.498	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	1161	GLN	0	-0.008	-0.018	41.168	0.000	0.000	0.000	0.000	0.000	0.000
58	D	1162	GLU	-1	-0.859	-0.920	39.980	0.022	0.022	0.000	0.000	0.000	0.000
59	D	1163	GLU	-1	-0.824	-0.897	37.017	0.016	0.016	0.000	0.000	0.000	0.000
60	D	1164	ILE	0	-0.032	-0.004	35.810	0.005	0.005	0.000	0.000	0.000	0.000
61	D	1165	ASP	-1	-0.813	-0.898	35.668	0.078	0.078	0.000	0.000	0.000	0.000
62	D	1166	ARG	1	0.723	0.823	34.596	-0.010	-0.010	0.000	0.000	0.000	0.000
63	D	1167	LEU	0	-0.017	-0.005	31.029	0.003	0.003	0.000	0.000	0.000	0.000
64	D	1168	ASN	0	0.005	0.006	30.898	0.015	0.015	0.000	0.000	0.000	0.000
65	D	1169	GLU	-1	-0.786	-0.871	31.282	0.150	0.150	0.000	0.000	0.000	0.000
66	D	1170	VAL	0	-0.029	-0.018	27.202	0.011	0.011	0.000	0.000	0.000	0.000
67	D	1171	ALA	0	-0.028	-0.013	26.889	0.013	0.013	0.000	0.000	0.000	0.000
68	D	1172	LYS	1	0.816	0.902	26.418	-0.128	-0.128	0.000	0.000	0.000	0.000
69	D	1173	ASN	0	-0.069	-0.037	26.556	0.044	0.044	0.000	0.000	0.000	0.000
70	D	1174	LEU	0	0.036	0.007	21.846	-0.017	-0.017	0.000	0.000	0.000	0.000
71	D	1175	ASN	0	-0.019	-0.012	21.075	0.061	0.061	0.000	0.000	0.000	0.000
72	D	1176	GLU	-1	-0.894	-0.939	21.255	0.314	0.314	0.000	0.000	0.000	0.000
73	D	1177	SER	0	-0.100	-0.046	19.539	-0.026	-0.026	0.000	0.000	0.000	0.000
74	D	1178	LEU	0	-0.056	-0.011	16.487	0.005	0.005	0.000	0.000	0.000	0.000
75	D	1179	ILE	0	-0.050	-0.024	11.639	0.019	0.019	0.000	0.000	0.000	0.000
76	D	1180	ASP	-1	-0.801	-0.871	14.626	0.963	0.963	0.000	0.000	0.000	0.000
77	D	1181	LEU	0	-0.139	-0.090	11.496	0.246	0.246	0.000	0.000	0.000	0.000

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