FMO DATABASE

FMODB ID: ZYQ9N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-295291.670899
FMO2-HF: Nuclear repulsion	269866.400615
FMO2-HF: Total energy	-25425.270284
FMO2-MP2: Total energy	-25495.984558

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.
-17.759	-9.863	10.427	-6.108	-12.213	-0.054

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 : -0.041 / q_NPA : -0.015

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	3	ILE	0	0.066	0.015	3.160	-2.862	-0.444	0.075	-1.336	-1.157	-0.001
4	A	4	GLU	-1	-0.811	-0.900	5.905	-1.002	-1.002	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.849	-0.922	2.351	-8.756	-5.959	4.849	-2.924	-4.722	-0.030
6	A	6	LEU	0	0.003	-0.002	2.470	-2.686	-1.286	3.750	-1.031	-4.119	-0.003
7	A	7	LYS	1	0.871	0.931	3.283	1.494	1.388	0.018	0.343	-0.254	0.000
8	A	8	LYS	1	0.901	0.957	5.905	1.553	1.553	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.048	-0.019	2.359	-4.722	-3.373	1.736	-1.160	-1.925	-0.020
10	A	10	ALA	0	0.049	0.024	5.358	0.463	0.501	-0.001	0.000	-0.036	0.000
11	A	11	GLU	-1	-0.932	-0.983	7.908	-0.780	-0.780	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.042	-0.030	8.665	0.191	0.191	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.854	-0.917	6.654	-0.839	-0.839	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.041	-0.019	10.583	0.155	0.155	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.025	-0.013	13.275	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.855	-0.927	13.014	-0.495	-0.495	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.055	-0.027	14.742	0.080	0.080	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.004	-0.019	16.551	0.054	0.054	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.017	0.018	18.303	0.036	0.036	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.021	-0.011	19.057	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.775	0.867	20.606	0.191	0.191	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.023	0.011	22.718	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.014	0.011	23.865	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.857	-0.912	24.060	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.003	0.007	26.657	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.066	0.041	28.503	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.914	0.956	28.494	0.118	0.118	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.024	29.322	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.031	-0.022	32.579	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.006	0.010	34.234	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.849	0.930	34.462	0.085	0.085	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.890	-0.946	31.894	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.056	-0.034	27.045	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.000	0.002	29.719	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.839	-0.908	28.054	-0.148	-0.148	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.012	-0.009	23.783	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.822	0.911	25.828	0.122	0.122	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.060	0.015	20.943	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.061	-0.030	24.561	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.038	0.025	23.095	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.765	0.852	23.122	0.122	0.122	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.871	-0.952	22.824	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.887	0.953	24.447	0.084	0.084	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.029	0.003	25.625	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.018	-0.010	23.098	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.011	0.015	21.441	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.027	-0.003	17.937	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.896	-0.939	19.264	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.012	-0.015	19.082	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.022	0.021	18.230	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.849	-0.884	21.919	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.047	0.013	22.420	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.841	0.913	25.547	0.132	0.132	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.032	0.023	26.318	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.899	0.968	29.101	0.122	0.122	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.037	0.009	31.380	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.002	0.003	33.610	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.037	36.430	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.933	-0.953	39.564	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.014	0.003	42.793	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)