FMO DATABASE

FMODB ID: J3M29

Calculation Name: 4L0R-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q86XR8

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	76
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-421720.256003
FMO2-HF: Nuclear repulsion	391361.625571
FMO2-HF: Total energy	-30358.630431
FMO2-MP2: Total energy	-30446.162775

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:32:ACE )

Summations of interaction energy for fragment #1(A:32:ACE )

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.
-1.403	0.16	0.033	-0.704	-0.892	-0.001

Interaction energy analysis for fragmet #1(A:32:ACE )

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 : -0.016

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	34	ILE	0	0.037	0.021	3.818	0.792	1.869	-0.006	-0.496	-0.575	-0.001
4	A	35	ASN	0	0.012	-0.013	3.838	-0.133	-0.010	0.003	-0.038	-0.088	0.000
5	A	36	GLU	-1	-0.959	-0.977	3.220	-1.874	-1.542	0.036	-0.165	-0.203	0.000
6	A	37	GLU	-1	-0.865	-0.922	4.997	-0.554	-0.523	0.000	-0.005	-0.026	0.000
7	A	38	LEU	0	-0.030	-0.031	8.071	0.167	0.167	0.000	0.000	0.000	0.000
8	A	39	SER	0	-0.053	-0.027	7.781	0.116	0.116	0.000	0.000	0.000	0.000
9	A	40	GLU	-1	-0.887	-0.933	9.730	-0.423	-0.423	0.000	0.000	0.000	0.000
10	A	41	VAL	0	-0.026	0.001	11.666	0.042	0.042	0.000	0.000	0.000	0.000
11	A	42	LEU	0	-0.044	-0.036	12.791	0.022	0.022	0.000	0.000	0.000	0.000
12	A	43	GLN	0	-0.046	-0.015	13.764	0.018	0.018	0.000	0.000	0.000	0.000
13	A	44	THR	0	0.041	0.024	15.611	0.001	0.001	0.000	0.000	0.000	0.000
14	A	45	LEU	0	-0.061	-0.028	17.576	0.011	0.011	0.000	0.000	0.000	0.000
15	A	46	GLN	0	-0.044	-0.051	18.068	0.016	0.016	0.000	0.000	0.000	0.000
16	A	47	ASP	-1	-0.841	-0.910	19.206	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	48	GLU	-1	-0.890	-0.948	21.744	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	49	PHE	0	-0.028	-0.021	23.320	0.004	0.004	0.000	0.000	0.000	0.000
19	A	50	GLY	0	-0.001	0.004	24.133	0.004	0.004	0.000	0.000	0.000	0.000
20	A	51	GLN	0	-0.039	-0.016	25.773	0.001	0.001	0.000	0.000	0.000	0.000
21	A	52	MET	0	-0.011	-0.012	27.271	0.002	0.002	0.000	0.000	0.000	0.000
22	A	53	SER	0	-0.007	-0.010	28.190	0.003	0.003	0.000	0.000	0.000	0.000
23	A	54	PHE	0	-0.063	-0.025	30.021	0.002	0.002	0.000	0.000	0.000	0.000
24	A	55	ASP	-1	-0.807	-0.912	31.858	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	56	HIS	0	-0.017	-0.009	33.339	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	57	GLN	0	-0.049	-0.028	34.517	0.000	0.000	0.000	0.000	0.000	0.000
27	A	58	GLN	0	-0.014	-0.016	35.707	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	59	LEU	0	0.060	0.028	37.251	0.000	0.000	0.000	0.000	0.000	0.000
29	A	60	ALA	0	0.005	0.012	39.334	0.000	0.000	0.000	0.000	0.000	0.000
30	A	61	LYS	1	0.872	0.940	39.731	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	62	LEU	0	0.098	0.029	41.699	0.000	0.000	0.000	0.000	0.000	0.000
32	A	63	ILE	0	-0.001	0.009	42.675	0.000	0.000	0.000	0.000	0.000	0.000
33	A	64	GLN	0	-0.106	-0.051	45.576	0.001	0.001	0.000	0.000	0.000	0.000
34	A	65	GLU	-1	-0.993	-0.994	45.817	0.003	0.003	0.000	0.000	0.000	0.000
35	A	66	SER	0	-0.043	-0.006	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	67	PRO	0	-0.046	-0.010	50.133	0.001	0.001	0.000	0.000	0.000	0.000
37	A	68	THR	0	-0.015	-0.014	52.905	0.000	0.000	0.000	0.000	0.000	0.000
38	A	69	VAL	0	0.080	0.024	52.591	0.000	0.000	0.000	0.000	0.000	0.000
39	A	70	GLU	-1	-0.935	-0.963	52.202	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	71	LEU	0	-0.049	-0.045	49.001	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	72	LYS	1	0.977	0.997	47.935	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	73	ASP	-1	-0.820	-0.900	47.265	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	74	LYS	1	0.866	0.927	46.335	0.009	0.009	0.000	0.000	0.000	0.000
44	A	75	LEU	0	-0.019	-0.011	42.991	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	76	GLU	-1	-0.907	-0.958	42.437	0.000	0.000	0.000	0.000	0.000	0.000
46	A	77	CYS	0	-0.039	-0.013	42.735	0.000	0.000	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.873	-0.938	37.367	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.036	-0.018	38.015	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	80	GLU	-1	-0.925	-0.959	37.747	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	81	ALA	0	0.004	0.003	37.285	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.085	-0.039	32.147	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	83	VAL	0	0.058	0.017	32.974	0.000	0.000	0.000	0.000	0.000	0.000
53	A	84	GLY	0	0.057	0.043	33.171	0.001	0.001	0.000	0.000	0.000	0.000
54	A	85	ARG	1	0.843	0.915	30.432	0.018	0.018	0.000	0.000	0.000	0.000
55	A	86	MET	0	0.001	0.001	28.833	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	87	GLU	-1	-0.927	-0.951	28.318	0.004	0.004	0.000	0.000	0.000	0.000
57	A	88	ALA	0	-0.028	-0.021	28.143	0.001	0.001	0.000	0.000	0.000	0.000
58	A	89	LYS	1	0.865	0.936	22.430	0.038	0.038	0.000	0.000	0.000	0.000
59	A	90	ALA	0	0.058	0.033	23.537	0.002	0.002	0.000	0.000	0.000	0.000
60	A	91	ASN	0	-0.054	-0.024	23.744	0.007	0.007	0.000	0.000	0.000	0.000
61	A	92	GLN	0	-0.012	-0.004	21.079	0.008	0.008	0.000	0.000	0.000	0.000
62	A	93	ILE	0	0.039	0.028	18.945	0.000	0.000	0.000	0.000	0.000	0.000
63	A	94	THR	0	-0.042	-0.033	18.966	0.016	0.016	0.000	0.000	0.000	0.000
64	A	95	LYS	1	0.905	0.933	19.691	0.029	0.029	0.000	0.000	0.000	0.000
65	A	96	VAL	0	0.066	0.040	14.166	0.005	0.005	0.000	0.000	0.000	0.000
66	A	97	ARG	1	0.961	1.002	14.590	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	98	LYS	1	0.917	0.963	15.568	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	99	TYR	0	0.015	0.016	11.549	0.033	0.033	0.000	0.000	0.000	0.000
69	A	100	GLN	0	0.075	0.022	10.003	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	101	ALA	0	0.024	0.024	11.699	0.057	0.057	0.000	0.000	0.000	0.000
71	A	102	GLN	0	-0.099	-0.072	14.245	0.012	0.012	0.000	0.000	0.000	0.000
72	A	103	LEU	0	-0.040	-0.012	8.456	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	104	GLU	-1	-0.883	-0.930	9.598	0.523	0.523	0.000	0.000	0.000	0.000
74	A	105	LYS	1	0.841	0.947	11.180	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	106	GLN	0	-0.074	-0.066	11.911	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	107	NME	0	0.021	0.035	11.426	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ACE )