FMO DATABASE

FMODB ID: 4JLLN

Calculation Name: 1WNC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WNC

Chain ID: B

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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-416041.620959
FMO2-HF: Nuclear repulsion	385218.12678
FMO2-HF: Total energy	-30823.494179
FMO2-MP2: Total energy	-30915.61527

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(B:902:GLN)

Summations of interaction energy for fragment #1(B:902:GLN)

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.
3.46	4.567	11.312	-4.117	-8.301	0.017

Interaction energy analysis for fragmet #1(B:902:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.011

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	B	904	GLN	0	-0.010	-0.013	3.768	-2.355	-0.300	-0.027	-0.902	-1.127	0.004
4	B	905	ILE	0	0.085	0.049	1.995	-1.121	-1.311	5.740	-2.091	-3.458	0.004
5	B	906	ALA	0	0.128	0.069	2.730	-0.685	0.408	0.085	-0.315	-0.862	0.000
6	B	907	ASN	0	0.028	0.020	4.617	0.274	0.459	-0.001	-0.014	-0.170	0.000
7	B	908	GLN	0	0.008	-0.061	6.443	-0.017	-0.017	0.000	0.000	0.000	0.000
8	B	909	PHE	0	0.017	0.032	7.438	0.069	0.069	0.000	0.000	0.000	0.000
9	B	910	ASN	0	0.073	0.041	8.638	0.069	0.069	0.000	0.000	0.000	0.000
10	B	911	LYS	1	0.725	0.915	9.082	0.401	0.401	0.000	0.000	0.000	0.000
11	B	912	ALA	0	-0.006	-0.017	12.077	0.058	0.058	0.000	0.000	0.000	0.000
12	B	913	ILE	0	0.028	0.020	13.281	0.039	0.039	0.000	0.000	0.000	0.000
13	B	914	SER	0	0.026	0.016	15.503	0.032	0.032	0.000	0.000	0.000	0.000
14	B	915	GLN	0	0.004	0.017	17.074	0.040	0.040	0.000	0.000	0.000	0.000
15	B	916	ILE	0	0.010	0.005	16.834	0.015	0.015	0.000	0.000	0.000	0.000
16	B	917	GLN	0	-0.066	-0.053	19.609	0.016	0.016	0.000	0.000	0.000	0.000
17	B	918	GLU	-1	-0.880	-0.926	21.558	-0.015	-0.015	0.000	0.000	0.000	0.000
18	B	919	SER	0	-0.076	-0.033	23.015	0.004	0.004	0.000	0.000	0.000	0.000
19	B	920	LEU	0	0.000	-0.001	22.612	0.009	0.009	0.000	0.000	0.000	0.000
20	B	921	THR	0	0.057	0.024	25.514	0.009	0.009	0.000	0.000	0.000	0.000
21	B	922	THR	0	-0.017	-0.020	27.090	0.010	0.010	0.000	0.000	0.000	0.000
22	B	923	THR	0	-0.050	-0.031	28.164	0.002	0.002	0.000	0.000	0.000	0.000
23	B	924	SER	0	0.029	0.013	30.037	0.004	0.004	0.000	0.000	0.000	0.000
24	B	925	THR	0	-0.010	0.005	32.134	0.006	0.006	0.000	0.000	0.000	0.000
25	B	926	ALA	0	0.006	-0.027	33.715	0.003	0.003	0.000	0.000	0.000	0.000
26	B	927	LEU	0	-0.005	-0.009	32.738	0.002	0.002	0.000	0.000	0.000	0.000
27	B	928	GLY	0	-0.020	-0.011	36.438	0.002	0.002	0.000	0.000	0.000	0.000
28	B	929	LYN	0	-0.013	0.029	34.651	0.005	0.005	0.000	0.000	0.000	0.000
29	B	930	LEU	0	-0.061	-0.022	38.597	0.002	0.002	0.000	0.000	0.000	0.000
30	B	931	GLN	0	0.050	0.015	40.342	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	932	ASP	-1	-0.874	-0.925	42.360	-0.025	-0.025	0.000	0.000	0.000	0.000
32	B	933	VAL	0	0.026	0.000	44.308	0.002	0.002	0.000	0.000	0.000	0.000
33	B	934	VAL	0	-0.033	0.001	44.062	0.000	0.000	0.000	0.000	0.000	0.000
34	B	935	ASN	0	-0.031	-0.049	44.877	0.001	0.001	0.000	0.000	0.000	0.000
35	B	936	GLN	0	-0.044	-0.010	48.216	0.002	0.002	0.000	0.000	0.000	0.000
36	B	937	ASN	0	0.020	-0.007	49.878	0.002	0.002	0.000	0.000	0.000	0.000
37	B	938	ALA	0	-0.056	-0.006	50.778	0.001	0.001	0.000	0.000	0.000	0.000
38	B	939	GLN	0	0.036	0.018	52.480	0.001	0.001	0.000	0.000	0.000	0.000
39	B	940	ALA	0	0.034	0.034	54.388	0.002	0.002	0.000	0.000	0.000	0.000
40	B	941	LEU	0	-0.009	0.001	55.630	0.001	0.001	0.000	0.000	0.000	0.000
41	B	942	ASN	0	0.067	0.000	56.357	0.000	0.000	0.000	0.000	0.000	0.000
42	B	943	THR	0	-0.114	-0.072	58.008	0.002	0.002	0.000	0.000	0.000	0.000
43	B	944	LEU	0	-0.009	-0.015	60.343	0.001	0.001	0.000	0.000	0.000	0.000
44	B	945	VAL	0	0.005	0.012	60.796	0.000	0.000	0.000	0.000	0.000	0.000
45	B	946	LYS	1	0.831	0.942	60.581	0.019	0.019	0.000	0.000	0.000	0.000
46	B	947	GLN	0	0.017	0.012	64.893	0.001	0.001	0.000	0.000	0.000	0.000
47	B	1150	ILE	0	-0.004	-0.021	64.960	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	1151	SER	0	0.041	0.009	63.825	0.001	0.001	0.000	0.000	0.000	0.000
49	B	1152	GLY	0	-0.009	-0.006	61.158	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	1153	ILE	0	-0.035	0.002	59.583	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	1154	ASN	0	-0.042	-0.016	56.512	0.000	0.000	0.000	0.000	0.000	0.000
52	B	1155	ALA	0	0.001	0.002	54.652	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	1156	SER	0	-0.007	0.002	49.567	0.001	0.001	0.000	0.000	0.000	0.000
54	B	1157	VAL	0	-0.001	0.007	47.528	0.000	0.000	0.000	0.000	0.000	0.000
55	B	1158	VAL	0	-0.022	-0.021	42.691	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	1159	ASN	0	0.017	0.010	41.244	0.006	0.006	0.000	0.000	0.000	0.000
57	B	1160	ILE	0	0.042	0.026	36.497	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	1161	GLN	0	0.028	0.024	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	1162	GLU	-1	-0.853	-0.932	36.059	-0.047	-0.047	0.000	0.000	0.000	0.000
60	B	1163	GLU	-1	-0.982	-0.995	33.787	-0.080	-0.080	0.000	0.000	0.000	0.000
61	B	1164	ILE	0	-0.081	-0.047	32.324	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	1165	ASP	-1	-0.965	-0.991	31.763	-0.028	-0.028	0.000	0.000	0.000	0.000
63	B	1166	ARG	1	0.956	0.991	29.602	0.091	0.091	0.000	0.000	0.000	0.000
64	B	1167	LEU	0	0.008	-0.002	27.272	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	1168	ASN	0	0.087	0.106	26.263	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	1169	GLU	-1	-0.871	-0.946	25.999	-0.038	-0.038	0.000	0.000	0.000	0.000
67	B	1170	VAL	0	-0.031	-0.010	22.640	0.002	0.002	0.000	0.000	0.000	0.000
68	B	1171	ALA	0	0.046	0.004	21.987	-0.010	-0.010	0.000	0.000	0.000	0.000
69	B	1172	LYS	1	0.806	0.885	21.776	0.021	0.021	0.000	0.000	0.000	0.000
70	B	1173	ASN	0	0.013	-0.015	21.093	0.010	0.010	0.000	0.000	0.000	0.000
71	B	1174	LEU	0	0.052	0.043	17.557	0.003	0.003	0.000	0.000	0.000	0.000
72	B	1175	ASN	0	-0.028	-0.017	16.390	-0.015	-0.015	0.000	0.000	0.000	0.000
73	B	1176	GLU	-1	-0.997	-1.006	15.920	0.223	0.223	0.000	0.000	0.000	0.000
74	B	1177	SER	0	-0.114	-0.033	13.246	-0.025	-0.025	0.000	0.000	0.000	0.000
75	B	1178	LEU	0	-0.037	-0.035	11.432	0.020	0.020	0.000	0.000	0.000	0.000
76	B	1179	ILE	0	-0.030	-0.024	5.153	-0.283	-0.177	-0.001	-0.001	-0.103	0.000
77	B	1180	ASP	-1	-0.784	-0.913	5.701	4.429	4.429	0.000	0.000	0.000	0.000
78	B	1181	LEU	0	-0.049	-0.034	7.087	0.569	0.569	0.000	0.000	0.000	0.000
79	B	1182	GLN	0	-0.112	-0.048	7.572	0.391	0.391	0.000	0.000	0.000	0.000
80	B	1183	GLU	-1	-0.928	-0.969	7.678	0.976	0.976	0.000	0.000	0.000	0.000
81	B	1184	LEU	0	-0.082	-0.007	2.143	0.394	-1.748	5.516	-0.794	-2.581	0.009

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Interactive mode: IFIE and PIEDA for fragment #1(B:902:GLN)