FMO DATABASE

FMODB ID: GNLQ1

Calculation Name: 3LKX-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LKX

Chain ID: A

ChEMBL ID:

UniProt ID: P20290

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	66
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-329352.609899
FMO2-HF: Nuclear repulsion	304357.994677
FMO2-HF: Total energy	-24994.615221
FMO2-MP2: Total energy	-25067.111317

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:25:VAL )

Summations of interaction energy for fragment #1(A:25:VAL )

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.
-6.118	-1.227	3.443	-3.414	-4.921	-0.011

Interaction energy analysis for fragmet #1(A:25:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.021

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	27	ASN	0	-0.018	-0.010	3.817	-0.180	1.338	-0.016	-0.637	-0.866	0.001
4	A	28	ILE	0	0.027	0.018	5.898	0.149	0.149	0.000	0.000	0.000	0.000
5	A	29	SER	0	-0.053	-0.027	9.139	0.027	0.027	0.000	0.000	0.000	0.000
6	A	30	GLY	0	0.049	0.010	12.342	0.043	0.043	0.000	0.000	0.000	0.000
7	A	31	ILE	0	-0.021	0.004	11.688	0.032	0.032	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.877	-0.938	14.868	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.854	-0.936	17.637	0.019	0.019	0.000	0.000	0.000	0.000
10	A	34	VAL	0	-0.038	-0.014	13.016	0.015	0.015	0.000	0.000	0.000	0.000
11	A	35	ASN	0	0.023	0.026	16.422	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	36	MET	0	-0.035	-0.007	13.646	0.020	0.020	0.000	0.000	0.000	0.000
13	A	37	PHE	0	0.038	0.022	18.802	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.022	0.012	21.935	0.010	0.010	0.000	0.000	0.000	0.000
15	A	39	ASN	0	0.001	-0.014	24.063	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	40	GLN	0	-0.001	-0.005	27.168	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	41	GLY	0	0.100	0.054	28.841	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	42	THR	0	-0.032	-0.027	24.627	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	43	VAL	0	-0.006	-0.006	22.030	0.010	0.010	0.000	0.000	0.000	0.000
20	A	44	ILE	0	-0.011	-0.001	18.629	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	45	HIS	1	0.836	0.906	19.395	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	46	PHE	0	-0.002	-0.011	15.041	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	47	ASN	0	0.064	0.015	18.158	0.017	0.017	0.000	0.000	0.000	0.000
24	A	48	ASN	0	-0.072	-0.035	16.739	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	49	PRO	0	-0.021	0.014	12.927	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.956	0.979	7.377	0.463	0.463	0.000	0.000	0.000	0.000
27	A	51	VAL	0	0.041	0.014	8.056	0.054	0.054	0.000	0.000	0.000	0.000
28	A	52	GLN	0	-0.060	-0.035	2.910	-1.319	-0.233	0.183	-0.279	-0.990	0.001
29	A	53	ALA	0	0.032	0.014	4.121	-0.136	0.253	0.002	-0.090	-0.301	0.000
30	A	54	SER	0	0.037	0.008	2.431	-3.925	-2.198	3.274	-2.385	-2.616	-0.013
31	A	55	LEU	0	-0.090	-0.078	4.453	-0.981	-0.919	0.000	-0.017	-0.045	0.000
32	A	56	ALA	0	0.140	0.112	8.228	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	57	ALA	0	0.007	0.002	6.501	0.039	0.039	0.000	0.000	0.000	0.000
34	A	58	ASN	0	-0.073	-0.031	8.548	-0.267	-0.267	0.000	0.000	0.000	0.000
35	A	59	THR	0	0.012	0.018	5.163	-0.264	-0.264	0.000	0.000	0.000	0.000
36	A	60	PHE	0	0.021	-0.006	5.902	0.330	0.330	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.042	-0.016	4.560	-0.160	-0.051	0.000	-0.006	-0.103	0.000
38	A	62	ILE	0	0.041	0.022	6.311	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	63	THR	0	-0.043	-0.026	8.605	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	64	GLY	0	0.031	0.004	11.378	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	65	HIS	0	-0.010	-0.002	15.052	0.011	0.011	0.000	0.000	0.000	0.000
42	A	66	ALA	0	0.009	0.019	17.797	0.005	0.005	0.000	0.000	0.000	0.000
43	A	67	GLU	-1	-0.923	-0.964	19.504	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	68	THR	0	-0.076	-0.046	22.634	0.007	0.007	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.970	0.998	24.539	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	70	GLN	0	0.037	0.011	26.967	0.009	0.009	0.000	0.000	0.000	0.000
47	A	71	LEU	0	0.038	0.007	27.378	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	72	THR	0	-0.019	-0.022	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	73	GLU	-1	-0.894	-0.943	29.915	0.010	0.010	0.000	0.000	0.000	0.000
50	A	74	MET	0	-0.066	-0.024	23.765	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	75	LEU	0	-0.031	0.017	29.243	0.002	0.002	0.000	0.000	0.000	0.000
52	A	76	PRO	0	0.033	0.001	31.811	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	77	SER	0	0.029	0.001	28.471	0.003	0.003	0.000	0.000	0.000	0.000
54	A	78	ILE	0	0.004	0.002	23.495	0.004	0.004	0.000	0.000	0.000	0.000
55	A	79	LEU	0	0.025	0.004	26.390	0.008	0.008	0.000	0.000	0.000	0.000
56	A	80	ASN	0	-0.067	-0.026	26.211	0.010	0.010	0.000	0.000	0.000	0.000
57	A	81	GLN	0	-0.078	-0.040	21.444	0.013	0.013	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.047	-0.008	23.129	0.010	0.010	0.000	0.000	0.000	0.000
59	A	83	GLY	0	0.031	0.020	25.732	0.003	0.003	0.000	0.000	0.000	0.000
60	A	84	ALA	0	-0.028	-0.039	26.939	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.889	-0.941	27.865	0.103	0.103	0.000	0.000	0.000	0.000
62	A	86	SER	0	-0.032	-0.011	26.577	0.000	0.000	0.000	0.000	0.000	0.000
63	A	87	LEU	0	0.004	-0.020	28.340	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	88	THR	0	0.003	0.006	31.610	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	89	SER	0	-0.118	-0.047	29.364	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	90	LEU	-1	-0.953	-0.948	27.006	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:VAL )