FMO DATABASE

FMODB ID: Z6V6N

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:

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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-300419.383476
FMO2-HF: Nuclear repulsion	275492.137979
FMO2-HF: Total energy	-24927.245496
FMO2-MP2: Total energy	-24999.996522

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.
-20.394	-26.658	20.845	-7.092	-7.49	0.043

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 : 0.056 / q_NPA : 0.035

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	0.919	0.949	2.197	-15.644	-22.062	20.846	-7.055	-7.373	0.043
4	A	3	GLU	-1	-0.709	-0.833	4.530	-3.135	-2.981	-0.001	-0.037	-0.117	0.000
5	A	4	SER	0	-0.016	-0.060	6.971	0.453	0.453	0.000	0.000	0.000	0.000
6	A	5	HIS	0	-0.135	-0.075	6.788	0.173	0.173	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.954	0.979	8.426	-0.169	-0.169	0.000	0.000	0.000	0.000
8	A	7	HIS	0	0.040	0.031	11.892	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.012	-0.008	11.072	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.784	-0.861	13.116	0.810	0.810	0.000	0.000	0.000	0.000
11	A	10	GLN	0	0.104	0.027	15.563	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	11	ALA	0	-0.004	0.023	16.661	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.865	0.912	15.814	-0.987	-0.987	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.838	0.899	18.627	-0.610	-0.610	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.023	0.000	20.762	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.938	0.989	20.477	-0.655	-0.655	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.028	0.017	23.622	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.017	-0.013	25.214	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.047	0.001	27.069	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.003	0.035	27.897	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.003	-0.008	29.108	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	21	HIS	0	0.049	0.013	31.101	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.962	-0.948	32.541	0.269	0.269	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.051	-0.021	33.162	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.010	-0.046	35.449	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.078	-0.036	37.089	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.003	0.006	38.922	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.025	0.010	39.429	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	PRO	0	0.003	0.002	41.818	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.019	0.012	45.271	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.879	-0.967	46.036	0.108	0.108	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.044	0.003	46.114	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.865	0.897	41.032	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	33	GLN	0	0.009	0.029	46.387	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.015	-0.005	48.932	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.057	-0.026	43.921	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.074	0.041	45.562	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.014	-0.006	44.497	0.008	0.008	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.006	0.018	39.778	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.096	0.025	38.786	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.018	0.014	38.788	0.011	0.011	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.027	0.010	33.608	0.007	0.007	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.865	0.941	29.073	-0.256	-0.256	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.012	-0.025	30.316	0.024	0.024	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.060	0.012	32.356	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.057	-0.020	35.376	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.014	0.014	31.416	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.940	-0.970	34.793	0.206	0.206	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.013	-0.022	37.589	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.043	0.019	36.766	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	50	CYS	0	-0.003	0.018	38.035	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.957	0.978	39.640	-0.159	-0.159	0.000	0.000	0.000	0.000
53	A	52	TYR	0	0.053	0.031	42.037	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.052	0.041	38.326	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.897	0.929	41.051	-0.197	-0.197	0.000	0.000	0.000	0.000
56	A	55	HIS	0	0.000	0.000	43.893	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.035	-0.028	43.832	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.056	-0.019	43.680	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	GLN	0	0.005	0.015	47.244	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.036	-0.025	50.508	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	60	GLY	0	0.044	0.024	52.401	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.010	-0.006	53.827	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.049	-0.010	56.578	-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)