FMO DATABASE

FMODB ID: 2JRVR

Calculation Name: 3LAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LAZ

Chain ID: A

ChEMBL ID:

UniProt ID: P39829

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-632114.513691
FMO2-HF: Nuclear repulsion	595423.216664
FMO2-HF: Total energy	-36691.297027
FMO2-MP2: Total energy	-36799.564696

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-1.064	1.434	-0.019	-1.133	-1.346	0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.000

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	A	2	ALA	0	-0.007	0.008	3.214	-2.349	-0.030	-0.018	-1.116	-1.185	0.001
4	A	3	ASN	0	-0.019	-0.015	4.616	0.229	0.408	-0.001	-0.017	-0.161	0.000
5	A	4	ILE	0	0.054	0.031	5.548	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.895	0.950	7.384	1.030	1.030	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.047	0.034	10.522	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.883	0.930	13.332	0.317	0.317	0.000	0.000	0.000	0.000
9	A	8	GLN	0	0.016	0.019	16.152	0.011	0.011	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.903	-0.954	19.608	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.032	-0.026	22.276	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.007	0.008	24.033	0.007	0.007	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.007	-0.009	27.029	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.018	0.022	30.526	0.005	0.005	0.000	0.000	0.000	0.000
15	A	14	PHE	0	-0.040	-0.024	28.641	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	15	TYR	0	-0.030	-0.024	33.102	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.024	-0.011	34.269	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.877	0.934	35.850	0.025	0.025	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.053	-0.013	36.788	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	HIS	0	0.053	0.039	38.606	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.900	-0.958	36.489	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.045	-0.043	38.960	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.756	-0.861	40.870	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.010	-0.020	41.356	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.001	0.000	42.516	0.000	0.000	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.001	0.007	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.065	-0.018	39.799	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.036	0.023	38.029	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.006	-0.013	35.728	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ASN	0	0.036	-0.024	35.346	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.908	-0.934	37.038	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.051	-0.023	39.451	0.004	0.004	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.033	0.017	40.700	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.055	-0.004	35.316	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.927	0.968	35.608	0.036	0.036	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.086	0.055	38.696	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.000	-0.008	37.409	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.101	-0.070	33.618	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.883	0.937	30.987	0.025	0.025	0.000	0.000	0.000	0.000
40	A	39	PHE	0	0.024	0.007	30.761	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.024	-0.018	26.784	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.731	-0.863	28.924	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.083	-0.042	31.535	0.005	0.005	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.067	-0.008	33.371	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.859	-0.922	34.450	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.025	-0.004	36.713	0.002	0.002	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.016	0.008	39.311	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.879	-0.943	42.366	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.078	-0.051	42.131	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.008	0.016	41.210	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.030	0.011	42.132	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	GLN	0	0.039	0.026	39.236	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.024	-0.022	41.676	0.001	0.001	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.004	0.018	43.463	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.915	0.955	42.938	0.019	0.019	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.028	0.022	38.886	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.025	0.020	42.276	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.018	-0.009	37.449	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.024	-0.025	39.625	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.847	-0.919	42.336	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.016	-0.002	45.417	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.005	0.008	48.340	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.038	0.009	51.664	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.029	-0.032	54.903	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.037	0.009	51.877	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.876	-0.951	50.645	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.035	-0.005	47.923	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.005	0.006	45.601	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.971	0.970	42.168	0.026	0.026	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.059	-0.042	43.241	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.026	-0.010	44.612	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.930	-0.943	45.601	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.015	-0.014	48.881	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.056	-0.039	48.365	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.019	-0.002	51.859	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.040	-0.012	53.030	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.003	0.014	51.771	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.000	0.017	53.780	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.897	0.940	50.385	0.014	0.014	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.008	-0.020	51.410	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.028	-0.025	46.953	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.030	0.025	45.780	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.895	0.958	35.346	0.015	0.015	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.011	-0.014	40.539	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.044	-0.038	41.271	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	TRP	0	-0.012	-0.039	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.052	-0.027	45.753	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.825	-0.895	48.205	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.920	-0.980	51.154	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.069	-0.048	53.915	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.064	-0.014	53.059	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.034	-0.018	51.882	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.004	0.016	55.122	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.025	0.000	55.954	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	PRO	0	0.001	0.005	55.476	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-1.005	-0.989	58.447	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)