FMO DATABASE

FMODB ID: 89KQY

Calculation Name: 4RS8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RS8

Chain ID: A

ChEMBL ID:

UniProt ID: O93706

Base Structure: X-ray

Registration Date: 2023-09-23

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-577379.843792
FMO2-HF: Nuclear repulsion	544042.894482
FMO2-HF: Total energy	-33336.94931
FMO2-MP2: Total energy	-33436.62713

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:9:TYR)

Summations of interaction energy for fragment #1(A:9:TYR)

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.
-20.738	-7.642	7.233	-6.809	-13.521	-0.013

Interaction energy analysis for fragmet #1(A:9:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	A	11	PHE	0	0.065	0.034	3.894	-1.815	-0.299	-0.003	-0.667	-0.846	0.000
4	A	12	LEU	0	-0.024	0.001	3.153	-0.197	0.566	0.030	-0.178	-0.615	0.000
5	A	13	THR	0	0.035	0.011	2.523	-6.383	-3.517	3.501	-2.671	-3.696	-0.033
6	A	14	PRO	0	0.061	0.009	2.978	-3.923	-0.909	0.786	-1.046	-2.755	0.013
7	A	15	ARG	1	0.931	0.973	3.917	-0.613	-0.425	0.023	-0.017	-0.194	0.001
8	A	16	ALA	0	0.005	0.021	5.614	0.058	0.058	0.000	0.000	0.000	0.000
9	A	17	TYR	0	0.053	0.022	2.294	-1.820	-0.072	0.968	-0.771	-1.944	-0.005
10	A	18	ILE	0	-0.001	0.001	6.307	0.297	0.297	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.001	-0.005	8.365	0.141	0.141	0.000	0.000	0.000	0.000
12	A	20	VAL	0	0.039	0.016	9.767	0.094	0.094	0.000	0.000	0.000	0.000
13	A	21	HIS	0	-0.006	-0.004	9.884	0.018	0.018	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.001	-0.018	11.687	0.100	0.100	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.037	-0.014	14.031	0.058	0.058	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.893	0.966	11.498	0.673	0.673	0.000	0.000	0.000	0.000
17	A	25	VAL	0	0.016	0.015	15.121	0.025	0.025	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.004	0.027	17.521	0.037	0.037	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.793	0.843	18.330	0.132	0.132	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.025	0.023	14.634	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	29	LYS	1	0.815	0.912	16.117	0.120	0.120	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.003	-0.009	12.558	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	31	SER	0	0.040	0.016	11.262	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.753	-0.871	11.719	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	33	ILE	0	-0.024	-0.009	8.678	-0.102	-0.102	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.082	-0.039	7.276	-0.275	-0.275	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.899	-0.949	7.158	-0.510	-0.510	0.000	0.000	0.000	0.000
28	A	36	ASN	0	-0.051	-0.040	8.993	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.075	-0.060	4.980	-0.111	-0.111	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.022	-0.009	3.916	-2.507	-2.277	-0.001	-0.084	-0.146	0.000
31	A	39	ILE	0	-0.045	0.011	2.368	-1.733	0.542	1.912	-1.279	-2.908	0.010
32	A	40	PRO	0	0.058	0.030	3.609	-0.841	-0.345	0.017	-0.096	-0.417	0.001
33	A	41	TYR	0	0.065	0.026	6.681	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	42	GLN	0	0.047	0.015	9.951	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.056	0.035	5.366	-0.364	-0.364	0.000	0.000	0.000	0.000
36	A	44	VAL	0	0.000	0.015	7.225	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	45	ILE	0	0.021	0.016	9.050	-0.127	-0.127	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.043	-0.029	10.723	0.011	0.011	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.028	-0.035	7.775	-0.242	-0.242	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.024	0.009	10.554	-0.122	-0.122	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.946	0.978	13.113	-0.174	-0.174	0.000	0.000	0.000	0.000
42	A	50	TRP	0	0.061	0.024	12.698	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.004	-0.006	11.014	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.062	-0.027	15.169	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	53	ALA	0	-0.018	-0.004	18.183	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.802	-0.875	17.336	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	55	GLY	0	0.029	0.029	19.314	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.015	-0.016	15.861	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	57	VAL	0	-0.015	-0.010	14.476	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.003	0.001	17.863	0.024	0.024	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.957	0.979	19.775	0.013	0.013	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.793	-0.865	21.494	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	61	GLN	0	-0.021	-0.001	23.419	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.816	0.895	24.022	0.073	0.073	0.000	0.000	0.000	0.000
55	A	63	GLY	0	0.059	0.042	26.499	0.000	0.000	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.866	-0.939	26.883	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.782	-0.860	21.555	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.022	-0.027	20.123	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	67	TYR	0	-0.007	-0.016	18.799	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.045	-0.032	15.847	0.028	0.028	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.914	0.946	17.627	0.079	0.079	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.014	0.022	14.887	0.017	0.017	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.025	-0.030	18.173	0.009	0.009	0.000	0.000	0.000	0.000
64	A	72	ASP	-1	-0.804	-0.903	20.674	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.860	0.934	20.286	0.135	0.135	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.042	0.003	17.583	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.817	0.897	17.339	0.122	0.122	0.000	0.000	0.000	0.000
68	A	76	GLN	0	-0.004	0.015	19.210	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	77	MET	0	-0.005	0.013	13.822	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	78	ALA	0	0.032	0.003	14.431	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	79	THR	0	-0.012	-0.014	15.351	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.009	0.004	18.058	0.005	0.005	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.860	-0.918	12.796	-0.369	-0.369	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.001	0.003	12.664	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.778	-0.861	15.120	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.742	0.852	15.660	0.342	0.342	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.008	-0.006	10.435	0.004	0.004	0.000	0.000	0.000	0.000
78	A	86	ARG	1	0.835	0.894	13.919	0.195	0.195	0.000	0.000	0.000	0.000
79	A	87	LYS	1	0.976	0.988	16.919	0.186	0.186	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.034	-0.005	12.149	0.012	0.012	0.000	0.000	0.000	0.000
81	A	89	VAL	0	-0.008	-0.008	13.871	0.033	0.033	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.934	-0.972	16.185	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.055	-0.018	19.105	0.011	0.011	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.092	-0.043	15.169	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:TYR)