FMO DATABASE

FMODB ID: 66Q5Z

Calculation Name: 4XO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XO1

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC92

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	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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-295102.142655
FMO2-HF: Nuclear repulsion	269677.228429
FMO2-HF: Total energy	-25424.914226
FMO2-MP2: Total energy	-25495.621391

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-20.597	-12.101	10.091	-6.471	-12.117	-0.052

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.007

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	3	ILE	0	0.055	0.008	3.127	-2.818	-0.448	0.091	-1.337	-1.124	-0.001
4	A	4	GLU	-1	-0.893	-0.957	5.872	-0.865	-0.865	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.934	-0.970	2.376	-10.053	-7.100	3.824	-2.481	-4.296	-0.024
6	A	6	LEU	0	0.005	0.003	2.534	-2.283	-0.984	3.251	-1.012	-3.538	-0.004
7	A	7	LYS	1	0.928	0.970	3.882	0.772	0.990	0.003	-0.006	-0.216	0.000
8	A	8	LYS	1	0.972	0.990	5.671	1.681	1.681	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.011	0.011	2.366	-6.720	-5.099	2.923	-1.635	-2.909	-0.023
10	A	10	ALA	0	0.043	0.017	5.270	0.332	0.367	-0.001	0.000	-0.034	0.000
11	A	11	GLU	-1	-0.947	-0.982	8.086	-0.698	-0.698	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.033	-0.016	8.593	0.119	0.119	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.905	-0.947	7.634	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.046	-0.021	11.037	0.103	0.103	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.025	-0.015	13.352	0.057	0.057	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.860	-0.928	12.827	-0.473	-0.473	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.052	-0.026	15.197	0.063	0.063	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.010	-0.022	17.032	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.015	0.014	18.590	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.026	-0.011	19.348	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.844	0.917	21.071	0.121	0.121	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.012	0.008	23.039	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.010	0.009	24.138	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.893	-0.951	24.414	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.013	0.001	26.960	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.072	0.044	28.835	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.911	0.960	28.649	0.093	0.093	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.044	-0.032	29.601	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.040	-0.028	32.978	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.009	0.008	34.524	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.855	0.940	34.797	0.068	0.068	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.863	-0.941	31.821	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.086	-0.036	27.344	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.003	0.002	29.799	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.891	-0.949	27.972	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.015	-0.006	23.684	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.848	0.936	26.043	0.097	0.097	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.059	0.017	21.053	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.058	-0.028	24.669	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.045	0.025	23.436	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.770	0.871	23.497	0.052	0.052	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.901	-0.956	23.382	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.899	0.949	24.859	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.028	0.005	25.836	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.018	-0.010	22.720	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.024	0.020	21.512	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.014	-0.010	18.193	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.903	-0.935	19.771	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.001	-0.018	19.478	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.032	0.025	18.666	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.857	-0.906	22.166	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.047	0.014	22.790	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.854	0.921	25.801	0.084	0.084	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.034	0.023	26.500	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.910	0.964	29.343	0.095	0.095	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.048	0.020	31.528	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.007	0.001	33.820	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.033	-0.044	36.556	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.915	-0.946	39.742	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.019	0.001	42.923	0.004	0.004	0.000	0.000	0.000	0.000

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