FMO DATABASE

FMODB ID: 6NYNZ

Calculation Name: 1A0A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A0A

Chain ID: A

ChEMBL ID:

UniProt ID: P07270

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:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-301350.148116
FMO2-HF: Nuclear repulsion	276424.019186
FMO2-HF: Total energy	-24926.12893
FMO2-MP2: Total energy	-24999.074606

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:MET)

Summations of interaction energy for fragment #1(A:0:MET)

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.
-16.088	-45.931	54.701	-12.969	-11.889	0.027

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.032

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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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	ARG	1	0.910	0.957	2.154	-11.066	-41.053	54.702	-12.924	-11.791	0.027
4	A	3	GLU	-1	-0.711	-0.829	4.561	-2.983	-2.839	-0.001	-0.045	-0.098	0.000
5	A	4	SER	0	-0.016	-0.087	7.129	0.350	0.350	0.000	0.000	0.000	0.000
6	A	5	HIS	0	-0.143	-0.086	6.628	0.056	0.056	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.988	1.015	8.362	-0.311	-0.311	0.000	0.000	0.000	0.000
8	A	7	HIS	0	0.054	0.037	11.875	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.025	-0.013	10.981	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.877	-0.940	13.046	0.986	0.986	0.000	0.000	0.000	0.000
11	A	10	GLN	0	0.094	-0.012	15.501	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.025	0.036	16.561	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.911	0.970	15.727	-1.058	-1.058	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.859	0.940	18.560	-0.663	-0.663	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.009	0.002	20.698	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.974	0.993	21.158	-0.686	-0.686	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.022	0.022	23.559	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.021	-0.018	25.158	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.044	-0.006	27.006	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.001	0.028	27.814	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.002	-0.010	29.225	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	21	HIS	0	-0.003	-0.009	31.039	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.953	-0.950	32.700	0.290	0.290	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.065	-0.032	32.722	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.013	-0.064	35.389	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.035	-0.010	37.022	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.022	-0.005	38.864	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.017	0.037	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	28	PRO	0	-0.009	-0.003	41.758	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.035	0.006	45.208	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.903	-0.982	45.975	0.117	0.117	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.033	0.028	45.951	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.899	0.904	40.765	-0.186	-0.186	0.000	0.000	0.000	0.000
34	A	33	GLN	0	0.004	0.032	46.332	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.021	-0.004	48.956	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.090	-0.039	44.154	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.088	0.048	44.573	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.030	-0.026	44.432	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.017	0.024	39.682	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.090	0.019	38.738	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.008	0.013	38.732	0.012	0.012	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.032	0.005	33.384	0.009	0.009	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.920	0.970	28.999	-0.283	-0.283	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.004	-0.033	30.263	0.027	0.027	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.071	0.022	32.306	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.085	-0.031	35.165	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.031	0.024	31.349	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.914	-0.947	34.743	0.235	0.235	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.012	-0.021	37.542	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.046	0.024	36.683	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	50	CYS	0	0.011	0.021	38.162	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.950	0.972	39.593	-0.173	-0.173	0.000	0.000	0.000	0.000
53	A	52	TYR	0	0.030	0.032	41.754	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.055	0.039	38.317	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.903	0.929	41.141	-0.209	-0.209	0.000	0.000	0.000	0.000
56	A	55	HIS	0	0.018	0.027	43.848	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.077	-0.058	44.013	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.059	-0.023	43.676	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	GLN	0	0.007	0.014	47.197	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.040	-0.027	50.340	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	60	GLY	0	0.059	0.033	52.352	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.004	0.010	53.778	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.059	-0.029	56.532	-0.001	-0.001	0.000	0.000	0.000	0.000

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