FMO DATABASE

FMODB ID: 2NLLR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-366264.206881
FMO2-HF: Nuclear repulsion	338000.070958
FMO2-HF: Total energy	-28264.135924
FMO2-MP2: Total energy	-28348.620894

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.
-4.361	0.323	0.114	-1.935	-2.863	0.009

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 : 0.016 / q_NPA : -0.005

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	0.947	0.979	3.047	-2.951	0.943	0.114	-1.825	-2.183	0.009
4	E	904	GLN	0	0.005	-0.003	3.725	-1.274	-0.687	0.001	-0.090	-0.498	0.000
5	E	905	ILE	0	0.113	0.044	5.067	-0.512	-0.309	-0.001	-0.020	-0.182	0.000
6	E	906	ALA	0	-0.030	0.000	7.140	0.256	0.256	0.000	0.000	0.000	0.000
7	E	907	ASN	0	0.041	0.000	8.156	0.098	0.098	0.000	0.000	0.000	0.000
8	E	908	GLN	0	0.018	0.008	9.338	-0.118	-0.118	0.000	0.000	0.000	0.000
9	E	909	PHE	0	-0.040	-0.003	11.170	0.051	0.051	0.000	0.000	0.000	0.000
10	E	910	ASN	0	-0.010	-0.017	12.815	0.083	0.083	0.000	0.000	0.000	0.000
11	E	911	LYS	1	0.917	0.984	12.389	0.364	0.364	0.000	0.000	0.000	0.000
12	E	912	ALA	0	-0.015	-0.013	14.883	0.038	0.038	0.000	0.000	0.000	0.000
13	E	913	ILE	0	0.023	-0.001	16.596	0.032	0.032	0.000	0.000	0.000	0.000
14	E	914	SER	0	0.050	0.017	19.064	0.024	0.024	0.000	0.000	0.000	0.000
15	E	915	GLN	0	-0.019	-0.003	19.759	0.022	0.022	0.000	0.000	0.000	0.000
16	E	916	ILE	0	-0.014	0.011	20.599	0.015	0.015	0.000	0.000	0.000	0.000
17	E	917	GLN	0	0.088	0.085	22.137	0.006	0.006	0.000	0.000	0.000	0.000
18	E	918	GLU	-1	-0.954	-0.990	24.157	-0.149	-0.149	0.000	0.000	0.000	0.000
19	E	919	SER	0	-0.086	-0.066	26.288	0.009	0.009	0.000	0.000	0.000	0.000
20	E	920	LEU	0	0.027	0.046	26.892	0.010	0.010	0.000	0.000	0.000	0.000
21	E	921	THR	0	0.075	0.056	30.170	0.009	0.009	0.000	0.000	0.000	0.000
22	E	922	THR	0	-0.020	-0.019	30.391	0.010	0.010	0.000	0.000	0.000	0.000
23	E	923	THR	0	-0.035	-0.040	31.578	0.006	0.006	0.000	0.000	0.000	0.000
24	E	924	SER	0	0.060	-0.015	33.900	0.005	0.005	0.000	0.000	0.000	0.000
25	E	925	THR	0	0.004	0.025	35.455	0.007	0.007	0.000	0.000	0.000	0.000
26	E	926	ALA	0	-0.064	-0.030	36.612	0.005	0.005	0.000	0.000	0.000	0.000
27	E	927	LEU	0	-0.014	-0.025	38.254	0.004	0.004	0.000	0.000	0.000	0.000
28	E	928	GLY	0	-0.017	-0.003	39.931	0.003	0.003	0.000	0.000	0.000	0.000
29	E	929	LYS	1	0.956	0.967	39.744	0.073	0.073	0.000	0.000	0.000	0.000
30	E	930	LEU	0	-0.032	0.001	42.145	0.003	0.003	0.000	0.000	0.000	0.000
31	E	931	GLN	0	-0.011	-0.025	44.136	0.001	0.001	0.000	0.000	0.000	0.000
32	E	932	ASP	-1	-0.913	-0.962	45.736	-0.051	-0.051	0.000	0.000	0.000	0.000
33	E	933	VAL	0	-0.014	-0.010	47.105	0.002	0.002	0.000	0.000	0.000	0.000
34	E	934	VAL	0	-0.019	-0.012	48.010	0.003	0.003	0.000	0.000	0.000	0.000
35	E	935	ASN	0	-0.009	-0.036	49.562	0.002	0.002	0.000	0.000	0.000	0.000
36	E	936	GLN	0	0.055	0.055	52.312	0.000	0.000	0.000	0.000	0.000	0.000
37	E	937	ASN	0	0.062	-0.005	53.789	0.001	0.001	0.000	0.000	0.000	0.000
38	E	938	ALA	0	-0.076	0.016	54.058	0.002	0.002	0.000	0.000	0.000	0.000
39	E	939	GLN	0	0.039	0.006	55.898	0.000	0.000	0.000	0.000	0.000	0.000
40	E	940	ALA	0	-0.028	-0.012	58.255	0.001	0.001	0.000	0.000	0.000	0.000
41	E	941	LEU	0	-0.026	-0.018	57.423	0.001	0.001	0.000	0.000	0.000	0.000
42	E	942	ASN	0	0.032	0.014	59.962	0.000	0.000	0.000	0.000	0.000	0.000
43	E	943	THR	0	-0.019	-0.008	62.538	0.001	0.001	0.000	0.000	0.000	0.000
44	E	944	LEU	0	-0.017	0.005	63.970	0.001	0.001	0.000	0.000	0.000	0.000
45	E	945	VAL	0	-0.022	-0.014	65.611	0.001	0.001	0.000	0.000	0.000	0.000
46	E	946	LYS	1	0.943	0.965	66.473	0.028	0.028	0.000	0.000	0.000	0.000
47	E	947	GLN	0	-0.044	-0.022	68.264	0.000	0.000	0.000	0.000	0.000	0.000
48	E	948	LEU	0	-0.035	0.013	69.550	0.001	0.001	0.000	0.000	0.000	0.000
49	E	1153	ILE	0	-0.011	-0.014	63.426	0.000	0.000	0.000	0.000	0.000	0.000
50	E	1154	ASN	0	0.005	-0.024	59.975	0.000	0.000	0.000	0.000	0.000	0.000
51	E	1155	ALA	0	-0.029	0.007	58.027	0.000	0.000	0.000	0.000	0.000	0.000
52	E	1156	SER	0	-0.033	0.000	53.464	0.000	0.000	0.000	0.000	0.000	0.000
53	E	1157	VAL	0	0.002	0.001	51.943	-0.001	-0.001	0.000	0.000	0.000	0.000
54	E	1158	VAL	0	0.068	0.019	46.926	0.000	0.000	0.000	0.000	0.000	0.000
55	E	1159	ASN	0	-0.076	-0.043	46.343	-0.002	-0.002	0.000	0.000	0.000	0.000
56	E	1160	ILE	0	0.065	0.060	41.493	0.000	0.000	0.000	0.000	0.000	0.000
57	E	1161	GLN	0	-0.009	-0.013	41.833	-0.005	-0.005	0.000	0.000	0.000	0.000
58	E	1162	GLU	-1	-0.824	-0.914	40.486	-0.071	-0.071	0.000	0.000	0.000	0.000
59	E	1163	GLU	-1	-0.892	-0.944	38.283	-0.072	-0.072	0.000	0.000	0.000	0.000
60	E	1164	ILE	0	-0.077	-0.054	37.026	-0.007	-0.007	0.000	0.000	0.000	0.000
61	E	1165	ASP	-1	-0.852	-0.902	37.899	-0.076	-0.076	0.000	0.000	0.000	0.000
62	E	1166	ARG	1	0.840	0.929	32.574	0.090	0.090	0.000	0.000	0.000	0.000
63	E	1167	LEU	0	-0.080	-0.065	32.108	-0.007	-0.007	0.000	0.000	0.000	0.000
64	E	1168	ASN	0	-0.018	-0.007	31.207	-0.010	-0.010	0.000	0.000	0.000	0.000
65	E	1169	GLU	-1	-0.846	-0.914	31.172	-0.111	-0.111	0.000	0.000	0.000	0.000
66	E	1170	VAL	0	-0.130	-0.064	27.042	-0.007	-0.007	0.000	0.000	0.000	0.000
67	E	1171	ALA	0	0.045	0.012	26.865	-0.013	-0.013	0.000	0.000	0.000	0.000
68	E	1172	LYS	1	0.994	1.001	26.272	0.103	0.103	0.000	0.000	0.000	0.000
69	E	1173	ASN	0	-0.047	-0.022	26.356	-0.006	-0.006	0.000	0.000	0.000	0.000
70	E	1174	LEU	0	-0.044	-0.030	22.540	-0.009	-0.009	0.000	0.000	0.000	0.000
71	E	1175	ASN	0	0.001	0.002	21.617	-0.024	-0.024	0.000	0.000	0.000	0.000
72	E	1176	GLU	-1	-0.950	-0.975	20.903	-0.193	-0.193	0.000	0.000	0.000	0.000
73	E	1177	SER	0	-0.056	-0.019	17.463	-0.031	-0.031	0.000	0.000	0.000	0.000
74	E	1178	LEU	0	-0.024	0.000	12.602	-0.032	-0.032	0.000	0.000	0.000	0.000

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