FMO DATABASE

FMODB ID: R82L8

Calculation Name: 3NZL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NZL

Chain ID: A

ChEMBL ID:

UniProt ID: Q01826

Base Structure: X-ray

Registration Date: 2023-09-23

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	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-470157.402124
FMO2-HF: Nuclear repulsion	439813.194376
FMO2-HF: Total energy	-30344.207748
FMO2-MP2: Total energy	-30430.185289

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:7:HIS)

Summations of interaction energy for fragment #1(A:7:HIS)

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.
-44.31	-48.454	25.992	-9.897	-11.951	0.056

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.089 / q_NPA : 0.059

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	9	SER	0	-0.008	-0.037	1.843	-27.084	-34.995	24.939	-8.710	-8.318	0.060
4	A	10	HIS	0	-0.022	-0.018	2.887	-10.888	-7.405	1.054	-1.156	-3.381	-0.004
5	A	11	MET	0	-0.027	0.020	4.646	-1.409	-1.125	-0.001	-0.031	-0.252	0.000
6	A	12	LEU	0	0.036	0.022	7.010	0.151	0.151	0.000	0.000	0.000	0.000
7	A	13	PRO	0	0.026	0.034	10.502	0.194	0.194	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.009	-0.016	12.464	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.858	-0.946	15.398	0.851	0.851	0.000	0.000	0.000	0.000
10	A	16	GLN	0	-0.028	-0.004	14.374	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	17	TRP	0	-0.094	-0.025	11.140	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	18	SER	0	0.046	0.017	16.676	-0.102	-0.102	0.000	0.000	0.000	0.000
13	A	19	HIS	0	0.099	0.020	18.853	0.084	0.084	0.000	0.000	0.000	0.000
14	A	20	THR	0	-0.008	-0.004	18.030	0.006	0.006	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.009	0.012	13.591	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.027	0.023	15.427	0.095	0.095	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.931	0.969	17.583	-0.474	-0.474	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.009	-0.013	15.092	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	25	ALA	0	0.011	0.016	13.281	0.049	0.049	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.014	0.005	14.377	0.021	0.021	0.000	0.000	0.000	0.000
21	A	27	LYS	1	0.915	0.945	17.695	-0.687	-0.687	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.886	-0.931	12.130	1.507	1.507	0.000	0.000	0.000	0.000
23	A	29	LEU	0	0.021	0.004	13.185	0.007	0.007	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.050	-0.028	16.046	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	31	LYS	1	0.820	0.919	14.513	-1.078	-1.078	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.900	-0.935	15.455	0.828	0.828	0.000	0.000	0.000	0.000
27	A	33	MET	0	-0.060	-0.016	15.845	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	34	ASN	0	0.061	0.043	20.316	0.010	0.010	0.000	0.000	0.000	0.000
29	A	35	GLN	0	0.088	0.006	22.863	0.018	0.018	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.005	0.009	24.654	0.002	0.002	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.009	-0.026	21.830	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.036	0.015	18.223	0.022	0.022	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.025	-0.017	21.096	0.022	0.022	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.861	0.940	23.548	-0.345	-0.345	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.892	-0.936	18.060	0.628	0.628	0.000	0.000	0.000	0.000
36	A	42	CYS	0	-0.090	-0.007	18.498	0.031	0.031	0.000	0.000	0.000	0.000
37	A	43	PRO	0	0.016	0.014	19.063	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.036	-0.023	20.418	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.059	0.027	23.677	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	46	GLN	0	0.083	0.019	26.629	0.009	0.009	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.023	0.016	28.419	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	MET	0	-0.039	-0.009	24.857	0.011	0.011	0.000	0.000	0.000	0.000
43	A	49	ILE	0	0.016	0.005	23.011	0.016	0.016	0.000	0.000	0.000	0.000
44	A	50	SER	0	0.035	0.022	25.392	0.007	0.007	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.003	0.006	28.423	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	52	ILE	0	-0.045	-0.030	22.056	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.045	-0.023	24.053	0.008	0.008	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.026	-0.021	25.956	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	55	SER	0	-0.030	0.010	29.059	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	56	THR	0	0.039	0.015	29.206	0.014	0.014	0.000	0.000	0.000	0.000
51	A	57	TYR	0	-0.038	-0.013	30.633	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.030	-0.013	26.566	0.020	0.020	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.013	0.005	24.448	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	60	ASN	0	0.003	0.003	26.261	0.009	0.009	0.000	0.000	0.000	0.000
55	A	61	VAL	0	0.015	-0.010	22.422	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.040	0.023	25.218	0.015	0.015	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.123	0.049	23.412	0.040	0.040	0.000	0.000	0.000	0.000
58	A	64	ALA	0	0.009	0.007	22.574	0.049	0.049	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.841	0.907	22.323	-0.454	-0.454	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.027	-0.012	19.575	0.057	0.057	0.000	0.000	0.000	0.000
61	A	67	GLN	0	0.007	0.010	18.129	0.121	0.121	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.870	-0.926	17.397	0.617	0.617	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.042	-0.007	15.407	0.069	0.069	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.043	0.006	14.307	0.118	0.118	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.886	0.937	12.923	-0.510	-0.510	0.000	0.000	0.000	0.000
66	A	72	TRP	0	0.038	0.025	12.813	0.209	0.209	0.000	0.000	0.000	0.000
67	A	73	TYR	0	0.032	0.014	8.998	0.248	0.248	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.815	0.894	6.341	-3.809	-3.809	0.000	0.000	0.000	0.000
69	A	75	HIS	0	-0.026	-0.015	8.405	0.562	0.562	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.022	0.013	10.128	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	77	LYS	1	0.938	0.961	6.639	-2.461	-2.461	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.865	0.950	5.538	-0.124	-0.124	0.000	0.000	0.000	0.000
73	A	79	THR	0	-0.036	-0.004	6.979	-0.846	-0.846	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)