FMO DATABASE

FMODB ID: LJ489

Calculation Name: 2Z3X-A-Xray372

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: 2023-06-20

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	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	56
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-242693.978726
FMO2-HF: Nuclear repulsion	221918.326225
FMO2-HF: Total energy	-20775.652501
FMO2-MP2: Total energy	-20835.561499

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.
0.371	1.527	-0.006	-0.481	-0.67	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 : 0.039 / q_NPA : 0.006

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	0.063	0.046	3.872	-0.119	1.037	-0.006	-0.481	-0.670	0.002
4	A	5	LEU	0	0.035	0.017	6.188	0.431	0.431	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.040	0.019	9.327	0.101	0.101	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.017	-0.010	8.011	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.071	0.017	9.345	-0.131	-0.131	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.014	0.014	10.910	0.013	0.013	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.000	-0.003	8.108	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.047	0.025	9.181	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.041	0.027	12.153	0.030	0.030	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.000	-0.013	6.646	0.020	0.020	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.896	-0.919	9.037	-0.823	-0.823	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.032	-0.003	10.420	0.061	0.061	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.021	0.002	12.949	0.035	0.035	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.852	0.909	7.327	0.873	0.873	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.014	-0.009	12.082	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.887	-0.922	14.566	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.011	-0.013	14.102	0.023	0.023	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.026	-0.021	14.413	0.022	0.022	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.026	-0.010	16.410	0.024	0.024	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.841	-0.887	19.660	-0.156	-0.156	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.067	-0.045	18.526	0.018	0.018	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.007	0.022	20.676	0.010	0.010	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.080	-0.030	16.174	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.031	0.006	16.897	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.011	0.002	10.530	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.021	0.011	13.217	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.023	-0.010	13.577	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.884	-0.940	14.401	-0.143	-0.143	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.066	-0.025	15.899	0.031	0.031	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.028	0.001	16.087	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.053	0.014	14.274	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.960	0.980	14.630	0.046	0.046	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.019	0.020	16.688	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.041	0.012	11.779	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.001	0.001	11.917	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.079	-0.052	12.981	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.079	0.044	11.660	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.030	0.021	10.307	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.004	0.004	10.960	0.025	0.025	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.769	-0.867	14.353	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.027	0.013	9.656	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.043	-0.028	11.827	0.023	0.023	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.859	0.917	13.542	0.124	0.124	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.715	0.806	16.285	0.195	0.195	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.005	0.002	11.727	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.008	0.001	15.817	0.023	0.023	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.962	0.986	18.104	0.087	0.087	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.014	0.000	18.291	0.009	0.009	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.007	0.002	18.638	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.016	-0.012	20.740	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.014	0.006	23.643	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.049	-0.020	23.355	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.047	-0.016	23.225	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.063	-0.024	26.293	0.006	0.006	0.000	0.000	0.000	0.000

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