FMO DATABASE

FMODB ID: YYKQ2

Calculation Name: 4O9T-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O9T

Chain ID: C

ChEMBL ID:

UniProt ID: Q72GR9

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	89
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-466275.510755
FMO2-HF: Nuclear repulsion	432894.286429
FMO2-HF: Total energy	-33381.224326
FMO2-MP2: Total energy	-33477.131362

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-1.415	0.106	-0.005	-0.638	-0.878	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.022

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	C	3	PHE	0	-0.035	0.000	3.878	-1.704	-0.183	-0.005	-0.638	-0.878	0.001
4	C	4	GLY	0	0.054	0.024	6.295	0.211	0.211	0.000	0.000	0.000	0.000
5	C	5	PHE	0	0.023	-0.003	9.547	-0.208	-0.208	0.000	0.000	0.000	0.000
6	C	6	TRP	0	0.070	0.022	11.550	-0.062	-0.062	0.000	0.000	0.000	0.000
7	C	7	SER	0	0.005	0.009	9.987	0.032	0.032	0.000	0.000	0.000	0.000
8	C	8	ALA	0	0.048	0.026	8.372	-0.023	-0.023	0.000	0.000	0.000	0.000
9	C	9	LEU	0	-0.026	0.000	10.188	0.030	0.030	0.000	0.000	0.000	0.000
10	C	10	TYR	0	0.013	-0.004	13.772	0.046	0.046	0.000	0.000	0.000	0.000
11	C	11	ILE	0	-0.001	-0.001	9.243	0.033	0.033	0.000	0.000	0.000	0.000
12	C	12	PHE	0	-0.009	-0.003	12.621	0.058	0.058	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.021	0.002	13.820	0.052	0.052	0.000	0.000	0.000	0.000
14	C	14	LEU	0	0.002	0.002	15.857	0.045	0.045	0.000	0.000	0.000	0.000
15	C	15	THR	0	-0.037	-0.013	13.434	0.047	0.047	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.038	0.029	16.743	0.033	0.033	0.000	0.000	0.000	0.000
17	C	17	PHE	0	-0.023	-0.021	18.817	0.035	0.035	0.000	0.000	0.000	0.000
18	C	18	LEU	0	-0.033	-0.008	18.360	0.023	0.023	0.000	0.000	0.000	0.000
19	C	19	GLY	0	0.015	-0.005	20.108	0.020	0.020	0.000	0.000	0.000	0.000
20	C	20	TYR	0	-0.059	-0.028	21.330	0.022	0.022	0.000	0.000	0.000	0.000
21	C	21	GLU	-1	-0.897	-0.959	24.281	-0.167	-0.167	0.000	0.000	0.000	0.000
22	C	22	LEU	0	-0.103	-0.048	21.632	0.017	0.017	0.000	0.000	0.000	0.000
23	C	23	ILE	0	-0.027	-0.007	25.227	0.013	0.013	0.000	0.000	0.000	0.000
24	C	24	THR	0	0.019	0.015	27.980	0.011	0.011	0.000	0.000	0.000	0.000
25	C	25	ARG	1	0.893	0.945	30.465	0.126	0.126	0.000	0.000	0.000	0.000
26	C	26	VAL	0	0.027	0.026	30.065	0.002	0.002	0.000	0.000	0.000	0.000
27	C	27	PRO	0	-0.008	-0.004	33.448	0.003	0.003	0.000	0.000	0.000	0.000
28	C	28	VAL	0	0.058	0.015	35.357	-0.005	-0.005	0.000	0.000	0.000	0.000
29	C	29	ILE	0	-0.028	-0.014	36.969	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.043	0.006	32.509	0.000	0.000	0.000	0.000	0.000	0.000
31	C	31	HIS	0	0.036	0.032	32.441	-0.011	-0.011	0.000	0.000	0.000	0.000
32	C	32	THR	0	0.036	0.004	31.411	-0.007	-0.007	0.000	0.000	0.000	0.000
33	C	33	PRO	0	0.018	0.030	30.964	-0.009	-0.009	0.000	0.000	0.000	0.000
34	C	34	LEU	0	0.019	0.017	27.002	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	35	MET	0	-0.003	-0.001	26.876	-0.016	-0.016	0.000	0.000	0.000	0.000
36	C	36	SER	0	0.004	0.000	26.383	-0.018	-0.018	0.000	0.000	0.000	0.000
37	C	37	GLY	0	-0.008	0.004	25.624	-0.010	-0.010	0.000	0.000	0.000	0.000
38	C	38	SER	0	0.018	-0.011	22.214	-0.015	-0.015	0.000	0.000	0.000	0.000
39	C	39	ASN	0	-0.038	-0.034	21.301	-0.040	-0.040	0.000	0.000	0.000	0.000
40	C	40	PHE	0	0.005	0.009	21.699	-0.014	-0.014	0.000	0.000	0.000	0.000
41	C	41	ILE	0	-0.018	-0.002	17.444	-0.018	-0.018	0.000	0.000	0.000	0.000
42	C	42	HIS	0	0.014	0.022	16.931	-0.060	-0.060	0.000	0.000	0.000	0.000
43	C	43	GLY	0	0.076	0.033	17.144	-0.025	-0.025	0.000	0.000	0.000	0.000
44	C	44	VAL	0	-0.070	-0.031	12.945	0.005	0.005	0.000	0.000	0.000	0.000
45	C	45	VAL	0	0.035	0.008	13.590	-0.067	-0.067	0.000	0.000	0.000	0.000
46	C	46	VAL	0	-0.064	-0.021	13.744	-0.022	-0.022	0.000	0.000	0.000	0.000
47	C	47	VAL	0	0.038	0.021	9.949	0.029	0.029	0.000	0.000	0.000	0.000
48	C	48	GLY	0	0.008	0.017	9.722	-0.034	-0.034	0.000	0.000	0.000	0.000
49	C	49	ALA	0	-0.007	-0.013	10.786	0.021	0.021	0.000	0.000	0.000	0.000
50	C	50	MET	0	-0.003	-0.023	13.385	0.035	0.035	0.000	0.000	0.000	0.000
51	C	51	VAL	0	-0.027	0.002	6.984	0.073	0.073	0.000	0.000	0.000	0.000
52	C	52	VAL	0	-0.014	-0.010	10.433	0.056	0.056	0.000	0.000	0.000	0.000
53	C	53	LEU	0	-0.063	-0.019	11.476	0.059	0.059	0.000	0.000	0.000	0.000
54	C	54	GLY	0	-0.044	-0.034	13.164	0.037	0.037	0.000	0.000	0.000	0.000
55	C	55	HIS	0	-0.059	-0.019	8.004	0.025	0.025	0.000	0.000	0.000	0.000
56	C	56	ALA	0	0.022	0.030	11.845	-0.020	-0.020	0.000	0.000	0.000	0.000
57	C	57	GLU	-1	-0.892	-0.940	13.296	0.036	0.036	0.000	0.000	0.000	0.000
58	C	58	THR	0	-0.058	-0.031	16.493	0.009	0.009	0.000	0.000	0.000	0.000
59	C	59	GLY	0	0.021	-0.001	19.313	-0.006	-0.006	0.000	0.000	0.000	0.000
60	C	60	LEU	0	0.022	0.000	20.114	-0.006	-0.006	0.000	0.000	0.000	0.000
61	C	61	GLU	-1	-0.880	-0.953	15.110	-0.173	-0.173	0.000	0.000	0.000	0.000
62	C	62	LYS	1	0.971	0.988	17.414	0.006	0.006	0.000	0.000	0.000	0.000
63	C	63	LEU	0	-0.044	0.002	19.223	-0.010	-0.010	0.000	0.000	0.000	0.000
64	C	64	ILE	0	0.026	-0.017	18.305	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	65	GLY	0	0.061	0.038	16.847	-0.028	-0.028	0.000	0.000	0.000	0.000
66	C	66	PHE	0	-0.029	-0.023	17.519	-0.011	-0.011	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.028	-0.018	20.349	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	68	GLY	0	0.035	0.024	17.757	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	69	VAL	0	0.021	0.008	16.303	-0.011	-0.011	0.000	0.000	0.000	0.000
70	C	70	ILE	0	-0.024	0.007	18.520	0.005	0.005	0.000	0.000	0.000	0.000
71	C	71	LEU	0	0.001	-0.002	20.651	0.004	0.004	0.000	0.000	0.000	0.000
72	C	72	GLY	0	0.019	0.007	18.155	-0.009	-0.009	0.000	0.000	0.000	0.000
73	C	73	ALA	0	0.024	-0.006	19.018	0.002	0.002	0.000	0.000	0.000	0.000
74	C	74	ALA	0	-0.049	-0.018	21.186	0.012	0.012	0.000	0.000	0.000	0.000
75	C	75	ASN	0	-0.022	-0.001	20.136	0.033	0.033	0.000	0.000	0.000	0.000
76	C	76	ALA	0	0.046	0.025	19.933	0.008	0.008	0.000	0.000	0.000	0.000
77	C	77	ALA	0	-0.022	-0.003	21.984	0.013	0.013	0.000	0.000	0.000	0.000
78	C	78	GLY	0	0.008	0.000	25.055	0.013	0.013	0.000	0.000	0.000	0.000
79	C	79	GLY	0	0.034	0.013	24.852	0.009	0.009	0.000	0.000	0.000	0.000
80	C	80	TYR	0	-0.004	-0.023	24.336	0.007	0.007	0.000	0.000	0.000	0.000
81	C	81	ALA	0	-0.021	-0.012	26.350	0.010	0.010	0.000	0.000	0.000	0.000
82	C	82	VAL	0	-0.065	-0.040	28.883	0.009	0.009	0.000	0.000	0.000	0.000
83	C	83	THR	0	-0.013	-0.012	26.620	0.009	0.009	0.000	0.000	0.000	0.000
84	C	84	VAL	0	0.042	0.019	29.291	0.005	0.005	0.000	0.000	0.000	0.000
85	C	85	ARG	1	0.937	0.967	31.612	0.106	0.106	0.000	0.000	0.000	0.000
86	C	86	MET	0	-0.058	-0.027	32.970	0.003	0.003	0.000	0.000	0.000	0.000
87	C	87	LEU	0	-0.049	-0.018	30.202	0.002	0.002	0.000	0.000	0.000	0.000
88	C	88	GLU	-1	-0.913	-0.936	34.512	-0.088	-0.088	0.000	0.000	0.000	0.000
89	C	89	MET	0	-0.110	-0.041	37.794	0.006	0.006	0.000	0.000	0.000	0.000

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