FMO DATABASE

FMODB ID: 6N71Z

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	OptAll
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	-632094.497425
FMO2-HF: Nuclear repulsion	595402.965322
FMO2-HF: Total energy	-36691.532102
FMO2-MP2: Total energy	-36799.817436

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.
-0.607	1.594	-0.004	-0.96	-1.237	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 : 0.038 / q_NPA : 0.007

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	2	ALA	0	0.010	0.012	3.281	-2.192	-0.313	-0.003	-0.882	-0.994	0.001
4	A	3	ASN	0	0.002	0.007	4.355	0.220	0.542	-0.001	-0.078	-0.243	0.000
5	A	4	ILE	0	0.047	0.030	5.417	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.840	0.915	7.026	1.196	1.196	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.061	0.044	10.193	0.027	0.027	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.869	0.916	12.821	0.326	0.326	0.000	0.000	0.000	0.000
9	A	8	GLN	0	0.017	0.024	15.811	0.015	0.015	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.898	-0.952	19.382	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.022	-0.025	22.065	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	PRO	0	-0.010	0.001	23.567	0.008	0.008	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.008	0.002	26.691	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.013	0.016	30.205	0.005	0.005	0.000	0.000	0.000	0.000
15	A	14	PHE	0	-0.039	-0.026	28.359	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	15	TYR	0	-0.042	-0.037	32.861	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.017	-0.010	34.172	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.811	0.911	35.811	0.034	0.034	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.076	-0.040	36.548	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	19	HIS	0	0.046	0.043	38.624	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.858	-0.929	36.160	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.018	-0.030	38.418	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.759	-0.866	40.187	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.003	-0.017	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.000	0.003	42.182	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.017	0.000	38.053	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.068	-0.018	39.621	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.035	0.020	37.704	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.008	-0.016	35.290	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ASN	0	0.033	-0.014	34.810	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.932	-0.957	36.332	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.033	-0.020	38.993	0.004	0.004	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.025	0.014	40.196	0.003	0.003	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.066	-0.016	34.875	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.858	0.924	35.164	0.035	0.035	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.100	0.074	38.612	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.037	0.033	37.282	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.092	-0.070	33.491	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.867	0.928	30.625	0.025	0.025	0.000	0.000	0.000	0.000
40	A	39	PHE	0	0.047	0.029	30.288	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.025	-0.025	26.346	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.743	-0.854	28.369	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.041	-0.019	31.338	0.005	0.005	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.046	0.002	33.023	0.003	0.003	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.872	-0.947	34.012	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.011	0.012	36.411	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.010	-0.004	39.087	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.871	-0.936	42.058	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.068	-0.049	41.878	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.014	0.020	41.145	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.027	0.004	41.742	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	GLN	0	0.044	0.040	38.538	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.031	-0.014	41.338	0.001	0.001	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.015	0.013	43.225	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.889	0.949	42.571	0.022	0.022	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.019	0.009	38.572	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.034	0.025	41.949	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.009	-0.005	37.012	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.028	-0.021	39.073	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.841	-0.917	41.799	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.024	0.003	44.987	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.000	-0.012	48.125	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.039	0.025	51.566	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.048	-0.039	54.821	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.016	0.008	51.538	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.839	-0.911	50.506	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.033	-0.009	47.603	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.005	0.000	45.058	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.960	0.961	41.289	0.032	0.032	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.028	-0.024	42.922	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.011	-0.011	43.990	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.941	-0.955	45.044	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.006	-0.011	48.387	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.044	-0.026	47.630	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.011	0.001	51.229	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.073	-0.045	52.510	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.006	0.015	51.632	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.011	0.003	53.665	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.815	0.903	49.591	0.016	0.016	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.005	-0.002	50.987	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.011	-0.009	46.594	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.036	0.022	45.255	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.839	0.919	34.862	0.020	0.020	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.001	-0.010	40.178	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.056	-0.040	40.908	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	TRP	0	-0.016	-0.034	44.047	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.021	-0.013	45.305	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.789	-0.877	47.883	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.936	-0.985	50.755	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.080	-0.047	53.565	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.036	-0.016	53.055	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.022	-0.008	51.478	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.000	0.014	54.818	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.041	0.008	55.527	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.006	0.000	54.922	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-1.015	-0.992	57.839	-0.013	-0.013	0.000	0.000	0.000	0.000

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