FMO DATABASE

FMODB ID: R9898

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

Total energy (hartree)

FMO2-HF: Electronic energy	-299285.875586
FMO2-HF: Nuclear repulsion	274357.806897
FMO2-HF: Total energy	-24928.068689
FMO2-MP2: Total energy	-25000.583704

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.
-18.004	-21.516	14.265	-5.232	-5.522	0.034

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 : 0.074 / q_NPA : 0.037

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	0.941	0.937	2.260	-13.983	-17.562	14.266	-5.215	-5.472	0.034
4	A	3	GLU	-1	-0.739	-0.833	4.919	-1.797	-1.730	-0.001	-0.017	-0.050	0.000
5	A	4	SER	0	-0.036	-0.059	6.922	0.210	0.210	0.000	0.000	0.000	0.000
6	A	5	HIS	0	-0.102	-0.050	7.542	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.944	0.964	9.024	-0.360	-0.360	0.000	0.000	0.000	0.000
8	A	7	HIS	0	0.049	0.033	12.062	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.012	-0.004	11.825	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.754	-0.825	13.812	0.772	0.772	0.000	0.000	0.000	0.000
11	A	10	GLN	0	0.074	0.012	16.068	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	11	ALA	0	-0.004	0.002	16.653	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.829	0.902	16.243	-0.923	-0.923	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.900	0.929	19.287	-0.588	-0.588	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.040	0.017	21.457	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.939	0.970	20.503	-0.634	-0.634	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.014	0.024	24.225	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.019	-0.023	25.701	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.005	-0.005	27.663	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.058	0.041	28.699	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.028	-0.026	29.721	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	21	HIS	0	0.015	0.013	31.882	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.917	-0.950	32.609	0.261	0.261	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.019	0.000	33.876	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.050	-0.038	35.978	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.074	-0.039	37.809	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.042	0.015	39.308	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.065	-0.007	40.291	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	28	PRO	0	-0.003	0.003	42.492	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.021	-0.007	45.889	0.000	0.000	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.875	-0.940	46.696	0.104	0.104	0.000	0.000	0.000	0.000
32	A	31	TRP	0	0.008	0.003	46.322	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.841	0.906	41.853	-0.156	-0.156	0.000	0.000	0.000	0.000
34	A	33	GLN	0	0.001	0.011	46.873	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	GLN	0	0.001	0.003	49.255	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.057	-0.023	44.847	0.007	0.007	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.071	0.033	46.090	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.016	-0.008	44.688	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.007	0.011	40.489	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.079	0.024	38.647	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.002	0.024	39.503	0.008	0.008	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.019	0.010	34.307	0.008	0.008	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.863	0.930	29.703	-0.255	-0.255	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.027	0.007	31.146	0.022	0.022	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.058	0.012	33.105	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.040	-0.029	35.566	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.017	0.009	32.109	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.913	-0.956	35.570	0.195	0.195	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.030	-0.023	38.344	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.049	0.029	37.310	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	50	CYS	0	-0.029	-0.006	38.120	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.931	0.963	39.845	-0.149	-0.149	0.000	0.000	0.000	0.000
53	A	52	TYR	0	0.049	0.029	42.218	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.036	0.012	38.665	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.907	0.944	41.095	-0.182	-0.182	0.000	0.000	0.000	0.000
56	A	55	HIS	0	0.009	0.005	44.506	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.006	-0.001	43.972	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.065	-0.034	44.012	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	GLN	0	0.009	0.013	47.551	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.020	0.003	50.882	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	60	GLY	0	0.053	0.031	52.660	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.056	-0.034	53.990	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.043	-0.013	56.652	-0.002	-0.002	0.000	0.000	0.000	0.000

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