FMO DATABASE

FMODB ID: JM889

Calculation Name: 2Z3X-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z3X

Chain ID: A

ChEMBL ID:

UniProt ID: P02958

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	57
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-243713.608178
FMO2-HF: Nuclear repulsion	222919.277463
FMO2-HF: Total energy	-20794.330715
FMO2-MP2: Total energy	-20854.476557

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:2:ALA )

Summations of interaction energy for fragment #1(A:2: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.
-0.017	1.221	-0.006	-0.548	-0.684	0.002

Interaction energy analysis for fragmet #1(A:2:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.004

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	4	LEU	0	0.041	0.028	3.811	-0.686	0.552	-0.006	-0.548	-0.684	0.002
4	A	5	LEU	0	0.032	-0.001	6.304	0.432	0.432	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.043	0.022	9.548	0.087	0.087	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.028	-0.017	8.328	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.040	0.016	9.621	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.025	0.010	11.457	0.015	0.015	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.002	0.001	8.044	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.083	0.033	9.170	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.014	0.011	11.971	0.031	0.031	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.031	-0.022	6.461	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.956	-0.970	9.155	-0.723	-0.723	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.029	0.003	10.121	0.059	0.059	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.018	0.008	12.417	0.038	0.038	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.931	0.962	7.351	0.900	0.900	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.023	-0.021	11.707	0.041	0.041	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.884	-0.934	14.105	-0.184	-0.184	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.018	-0.014	13.830	0.027	0.027	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.044	-0.022	14.174	0.024	0.024	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.004	-0.002	16.096	0.030	0.030	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.893	-0.932	19.470	-0.167	-0.167	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.097	-0.056	17.543	0.017	0.017	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.001	0.021	20.188	0.015	0.015	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.088	-0.033	15.598	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.028	0.008	17.171	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.023	-0.007	10.866	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.040	0.016	12.945	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.018	-0.014	13.217	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.914	-0.956	14.006	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.067	-0.023	15.325	0.028	0.028	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.020	0.007	16.132	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.055	0.007	14.277	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.985	0.998	14.631	0.056	0.056	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.024	0.019	16.475	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.048	0.028	11.583	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.007	-0.007	11.952	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.072	-0.059	12.998	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.075	0.041	11.358	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.005	0.003	10.097	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.011	-0.013	10.714	0.018	0.018	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.831	-0.916	13.897	-0.142	-0.142	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.002	0.014	9.263	0.008	0.008	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.006	0.003	11.424	0.025	0.025	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.937	0.985	13.425	0.135	0.135	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.806	0.873	16.236	0.223	0.223	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.013	0.007	11.654	0.014	0.014	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.001	0.007	15.979	0.025	0.025	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.942	0.967	18.132	0.113	0.113	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.001	-0.005	17.794	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.008	0.010	18.825	0.010	0.010	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.023	-0.027	20.814	0.015	0.015	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.015	0.010	23.757	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.046	-0.007	23.330	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.048	-0.041	23.715	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.031	-0.006	26.444	0.008	0.008	0.000	0.000	0.000	0.000
57	A	1	NME	0	-0.021	0.006	28.824	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA )