FMO DATABASE

FMODB ID: VQJJ1

Calculation Name: 3LEQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LEQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q82L23

Base Structure: X-ray

Registration Date: 2023-09-23

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-710761.314539
FMO2-HF: Nuclear repulsion	672661.86965
FMO2-HF: Total energy	-38099.444889
FMO2-MP2: Total energy	-38209.649026

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(A:9:HIS)

Summations of interaction energy for fragment #1(A:9:HIS)

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.
-5.218	0.375	1.809	-2.423	-4.977	0.007

Interaction energy analysis for fragmet #1(A:9:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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

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	A	11	GLN	0	0.051	-0.002	3.699	-2.006	-0.373	-0.009	-0.790	-0.834	0.004
4	A	12	LEU	0	0.037	0.014	6.352	-0.120	-0.120	0.000	0.000	0.000	0.000
5	A	13	ASP	-1	-0.685	-0.796	2.711	4.149	5.859	0.276	-0.785	-1.200	-0.005
6	A	14	GLN	0	-0.036	-0.005	3.028	-1.712	-0.917	0.080	-0.162	-0.712	0.000
7	A	15	LEU	0	-0.029	-0.010	4.986	-0.239	-0.195	-0.001	-0.003	-0.040	0.000
8	A	16	LEU	0	-0.017	0.008	7.723	-0.225	-0.225	0.000	0.000	0.000	0.000
9	A	17	THR	0	-0.003	-0.027	5.550	0.080	0.080	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.031	0.034	8.057	-0.288	-0.288	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.087	-0.049	10.208	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.031	-0.024	11.338	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.909	-0.943	10.619	-0.645	-0.645	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.815	0.905	13.389	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.045	-0.022	15.868	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.091	0.056	17.898	0.016	0.016	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.872	-0.934	20.187	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.046	-0.031	15.318	0.039	0.039	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.824	-0.893	16.354	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	28	HIS	1	0.791	0.873	12.545	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.045	0.026	11.786	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	30	VAL	0	0.001	-0.005	11.397	0.262	0.262	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.005	0.003	11.612	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.026	-0.004	12.752	0.194	0.194	0.000	0.000	0.000	0.000
25	A	33	SER	0	0.006	-0.036	15.486	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.906	-0.963	16.972	0.435	0.435	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.889	-0.910	19.039	0.691	0.691	0.000	0.000	0.000	0.000
28	A	36	GLY	0	-0.034	-0.009	19.207	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	37	LEU	0	-0.034	-0.011	14.744	0.044	0.044	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.003	-0.010	10.417	0.000	0.000	0.000	0.000	0.000	0.000
31	A	39	VAL	0	-0.034	-0.008	10.258	0.204	0.204	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.050	-0.049	6.549	0.230	0.230	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.888	0.928	5.413	-2.604	-2.604	0.000	0.000	0.000	0.000
34	A	42	SER	0	0.023	0.025	6.587	0.905	0.905	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.019	-0.029	2.922	-2.305	-0.980	1.464	-0.680	-2.109	0.008
36	A	44	GLY	0	-0.016	0.012	5.042	-1.441	-1.355	-0.001	-0.003	-0.082	0.000
37	A	45	PHE	0	-0.057	-0.015	7.621	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.060	0.030	8.399	0.308	0.308	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.869	0.906	9.517	-0.760	-0.760	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.890	-0.934	10.744	0.318	0.318	0.000	0.000	0.000	0.000
41	A	49	ASP	-1	-0.878	-0.942	12.926	0.128	0.128	0.000	0.000	0.000	0.000
42	A	50	ALA	0	-0.050	-0.034	10.998	0.024	0.024	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.790	-0.889	13.113	0.879	0.879	0.000	0.000	0.000	0.000
44	A	52	ARG	1	0.972	1.001	15.506	-0.270	-0.270	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.025	-0.010	15.439	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.017	0.000	15.994	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.006	0.004	17.970	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	56	THR	0	-0.063	-0.039	20.900	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.006	-0.003	20.243	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.027	0.017	21.699	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.031	0.018	23.302	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.024	-0.026	24.352	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.044	-0.018	21.236	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.031	-0.008	26.734	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.076	-0.019	29.141	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.946	0.982	25.862	-0.308	-0.308	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.056	-0.060	24.077	0.003	0.003	0.000	0.000	0.000	0.000
58	A	79	ALA	0	-0.027	-0.002	25.003	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.030	0.020	25.000	0.016	0.016	0.000	0.000	0.000	0.000
60	A	81	ILE	0	-0.021	-0.006	26.280	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	82	GLU	-1	-0.829	-0.886	26.678	0.083	0.083	0.000	0.000	0.000	0.000
62	A	83	MET	0	-0.056	-0.024	23.299	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	84	GLY	0	0.053	0.018	28.558	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	85	LYS	1	0.934	0.962	19.870	-0.116	-0.116	0.000	0.000	0.000	0.000
65	A	86	GLY	0	0.051	0.032	24.219	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	87	TYR	0	-0.078	-0.061	23.959	0.010	0.010	0.000	0.000	0.000	0.000
67	A	88	LEU	0	-0.030	-0.005	21.093	0.016	0.016	0.000	0.000	0.000	0.000
68	A	89	ILE	0	-0.003	-0.009	21.273	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	90	LEU	0	-0.010	0.000	20.325	0.049	0.049	0.000	0.000	0.000	0.000
70	A	91	THR	0	0.027	0.006	19.622	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	92	ALA	0	0.036	0.033	20.020	0.056	0.056	0.000	0.000	0.000	0.000
72	A	93	ALA	0	-0.037	-0.029	16.379	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	94	GLY	0	0.007	0.001	18.141	0.048	0.048	0.000	0.000	0.000	0.000
74	A	95	PRO	0	-0.010	-0.036	20.637	0.010	0.010	0.000	0.000	0.000	0.000
75	A	96	GLY	0	0.032	0.032	19.699	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	97	ALA	0	0.018	0.007	15.938	0.077	0.077	0.000	0.000	0.000	0.000
77	A	98	HIS	0	0.001	0.013	17.458	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	99	LEU	0	-0.016	0.006	13.913	0.106	0.106	0.000	0.000	0.000	0.000
79	A	100	VAL	0	-0.025	-0.027	15.733	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	101	VAL	0	0.017	-0.002	15.739	0.079	0.079	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.044	-0.017	16.829	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	103	THR	0	0.029	0.000	18.276	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	104	ARG	1	0.874	0.954	20.960	0.046	0.046	0.000	0.000	0.000	0.000
84	A	105	GLN	0	-0.025	-0.035	22.388	0.008	0.008	0.000	0.000	0.000	0.000
85	A	106	GLY	0	-0.006	-0.007	26.120	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	107	ALA	0	-0.051	-0.012	24.132	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.796	-0.892	26.034	0.048	0.048	0.000	0.000	0.000	0.000
88	A	109	VAL	0	0.047	0.009	25.519	0.010	0.010	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.028	0.024	25.424	0.020	0.020	0.000	0.000	0.000	0.000
90	A	111	VAL	0	-0.019	-0.012	22.737	0.009	0.009	0.000	0.000	0.000	0.000
91	A	112	VAL	0	0.011	0.005	19.991	0.012	0.012	0.000	0.000	0.000	0.000
92	A	113	ALA	0	0.038	0.011	20.922	0.032	0.032	0.000	0.000	0.000	0.000
93	A	114	TYR	0	-0.004	0.007	22.328	0.019	0.019	0.000	0.000	0.000	0.000
94	A	115	GLN	0	0.058	0.024	18.123	0.013	0.013	0.000	0.000	0.000	0.000
95	A	116	MET	0	-0.024	-0.003	17.427	0.014	0.014	0.000	0.000	0.000	0.000
96	A	117	ASN	0	-0.045	-0.032	18.218	0.045	0.045	0.000	0.000	0.000	0.000
97	A	118	MET	0	-0.047	-0.021	19.009	0.004	0.004	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.009	0.006	11.863	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	120	VAL	0	0.006	-0.007	15.257	0.039	0.039	0.000	0.000	0.000	0.000
100	A	121	LYS	1	0.934	0.967	17.262	-0.184	-0.184	0.000	0.000	0.000	0.000
101	A	122	LYS	1	0.863	0.954	12.407	-0.193	-0.193	0.000	0.000	0.000	0.000
102	A	123	ILE	0	-0.053	-0.014	12.163	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:HIS)