FMO DATABASE

FMODB ID: 3J32L

Calculation Name: 2ZKZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZKZ

Chain ID: A

ChEMBL ID:

UniProt ID: O31178

Base Structure: X-ray

Registration Date: 2023-09-20

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	86
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-622458.557339
FMO2-HF: Nuclear repulsion	587050.45246
FMO2-HF: Total energy	-35408.10488
FMO2-MP2: Total energy	-35509.797803

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:11:TYR)

Summations of interaction energy for fragment #1(A:11:TYR)

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.
-5.789	-0.919	1.265	-2.099	-4.035	0.001

Interaction energy analysis for fragmet #1(A:11:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.009

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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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	13	SER	0	0.013	-0.020	3.172	-4.036	0.489	1.263	-2.091	-3.696	0.001
4	A	14	LEU	0	0.048	0.022	4.097	-0.651	-0.406	0.003	-0.002	-0.246	0.000
5	A	15	GLU	-1	-0.856	-0.946	5.998	-0.938	-0.938	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.844	-0.887	6.360	-2.412	-2.412	0.000	0.000	0.000	0.000
7	A	17	ASP	-1	-0.810	-0.895	6.072	-2.267	-2.267	0.000	0.000	0.000	0.000
8	A	18	ALA	0	-0.003	0.000	8.563	0.252	0.252	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.818	-0.902	11.381	-0.472	-0.472	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.037	-0.008	9.824	0.167	0.167	0.000	0.000	0.000	0.000
11	A	21	LEU	0	0.032	0.006	12.218	0.146	0.146	0.000	0.000	0.000	0.000
12	A	22	LYS	1	0.934	0.981	14.815	0.586	0.586	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.110	-0.066	15.574	0.085	0.085	0.000	0.000	0.000	0.000
14	A	24	MET	0	0.018	0.001	15.419	0.051	0.051	0.000	0.000	0.000	0.000
15	A	25	ALA	0	-0.008	0.032	18.497	0.046	0.046	0.000	0.000	0.000	0.000
16	A	26	HIS	0	0.005	-0.017	20.756	0.019	0.019	0.000	0.000	0.000	0.000
17	A	27	PRO	0	0.079	0.037	23.965	0.003	0.003	0.000	0.000	0.000	0.000
18	A	28	MET	0	0.007	-0.002	26.050	0.011	0.011	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.872	0.924	20.450	0.324	0.324	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.060	0.034	20.213	0.007	0.007	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.961	0.979	22.618	0.130	0.130	0.000	0.000	0.000	0.000
22	A	32	ILE	0	-0.022	-0.007	21.461	0.015	0.015	0.000	0.000	0.000	0.000
23	A	33	VAL	0	0.015	0.004	17.851	0.018	0.018	0.000	0.000	0.000	0.000
24	A	34	ASN	0	0.053	0.023	20.547	0.024	0.024	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.834	-0.915	23.016	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.012	-0.003	19.480	0.015	0.015	0.000	0.000	0.000	0.000
27	A	37	TYR	0	-0.018	0.007	19.621	0.027	0.027	0.000	0.000	0.000	0.000
28	A	38	LYS	1	0.848	0.906	21.223	0.093	0.093	0.000	0.000	0.000	0.000
29	A	39	HIS	0	-0.005	-0.014	24.709	0.019	0.019	0.000	0.000	0.000	0.000
30	A	40	LYS	1	0.836	0.949	19.596	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.043	-0.030	20.939	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.012	0.006	23.213	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	43	ASN	0	0.008	-0.005	24.265	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.039	-0.014	25.877	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	45	THR	0	0.031	0.023	27.796	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	46	GLN	0	0.104	0.059	28.490	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	47	ILE	0	0.003	0.006	24.069	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	48	ILE	0	-0.034	-0.016	28.431	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	49	GLN	0	0.019	0.011	31.313	0.001	0.001	0.000	0.000	0.000	0.000
40	A	50	ILE	0	0.006	0.019	28.980	0.001	0.001	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.092	-0.066	27.222	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.857	0.944	31.314	0.067	0.067	0.000	0.000	0.000	0.000
43	A	53	LEU	0	0.010	0.010	29.830	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	54	PRO	0	0.066	0.025	33.502	0.004	0.004	0.000	0.000	0.000	0.000
45	A	55	GLN	0	0.083	0.034	31.240	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.010	0.006	30.461	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	57	THR	0	0.046	0.012	29.487	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	58	VAL	0	0.017	0.009	26.825	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	59	SER	0	0.008	-0.013	25.816	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	60	GLN	0	-0.025	-0.001	25.002	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.050	0.032	23.433	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.011	0.006	21.305	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	63	CYS	0	-0.089	-0.032	20.182	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.979	0.988	19.668	0.285	0.285	0.000	0.000	0.000	0.000
55	A	65	MET	0	0.042	0.030	17.082	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.868	0.932	15.629	0.210	0.210	0.000	0.000	0.000	0.000
57	A	67	GLY	0	-0.041	-0.012	12.914	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.857	0.928	11.082	0.544	0.544	0.000	0.000	0.000	0.000
59	A	69	VAL	0	0.004	-0.010	11.187	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	70	LEU	0	-0.012	-0.004	13.720	0.068	0.068	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.923	0.972	13.425	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	72	ARG	1	0.932	0.963	15.317	0.156	0.156	0.000	0.000	0.000	0.000
63	A	73	ASN	0	-0.052	-0.028	17.862	0.028	0.028	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.886	0.942	20.183	0.022	0.022	0.000	0.000	0.000	0.000
65	A	75	GLN	0	0.026	0.019	23.407	0.024	0.024	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.071	0.047	26.064	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	77	LEU	0	0.060	0.012	28.678	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.876	-0.917	26.739	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	79	ILE	0	-0.053	-0.027	23.167	0.001	0.001	0.000	0.000	0.000	0.000
70	A	80	TYR	0	0.033	-0.001	20.924	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	81	TYR	0	0.002	-0.023	18.822	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	82	SER	0	0.084	0.043	17.409	0.007	0.007	0.000	0.000	0.000	0.000
73	A	83	ILE	0	0.025	0.016	14.157	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	84	ASN	0	0.019	-0.003	9.829	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	85	ASN	0	0.035	0.027	8.061	0.254	0.254	0.000	0.000	0.000	0.000
76	A	86	PRO	0	0.077	0.017	7.994	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.876	0.923	4.725	1.882	1.982	-0.001	-0.006	-0.093	0.000
78	A	88	VAL	0	-0.009	0.007	10.353	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.840	-0.919	13.299	0.048	0.048	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.000	-0.005	13.574	0.008	0.008	0.000	0.000	0.000	0.000
81	A	91	ILE	0	0.016	-0.001	12.440	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	92	ILE	0	-0.035	-0.018	16.076	0.015	0.015	0.000	0.000	0.000	0.000
83	A	93	LYS	1	0.827	0.900	16.971	0.012	0.012	0.000	0.000	0.000	0.000
84	A	94	LEU	0	0.002	0.002	17.009	0.012	0.012	0.000	0.000	0.000	0.000
85	A	95	LEU	0	-0.046	-0.008	19.430	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	ASN	0	-0.046	0.006	21.907	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:TYR)