FMO DATABASE

FMODB ID: R5JY8

Calculation Name: 4R3Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3Q

Chain ID: A

ChEMBL ID:

UniProt ID: B5KM66

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	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-414599.797791
FMO2-HF: Nuclear repulsion	382068.667077
FMO2-HF: Total energy	-32531.130714
FMO2-MP2: Total energy	-32618.936001

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:13:ASN)

Summations of interaction energy for fragment #1(A:13:ASN)

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.
-5.009	-1.536	0.092	-1.204	-2.362	0.003

Interaction energy analysis for fragmet #1(A:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / 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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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	15	LEU	0	0.029	0.002	3.356	-4.725	-2.613	0.032	-0.814	-1.331	0.002
4	A	16	LYS	1	0.859	0.924	3.291	1.689	2.362	0.021	-0.196	-0.498	0.000
5	A	17	MET	0	0.028	0.008	4.117	-0.631	0.057	0.039	-0.194	-0.533	0.001
6	A	18	LEU	0	0.047	0.024	6.720	0.467	0.467	0.000	0.000	0.000	0.000
7	A	19	SER	0	-0.049	-0.008	7.848	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	20	ASP	-1	-0.813	-0.903	8.792	-2.129	-2.129	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.066	0.031	11.051	0.135	0.135	0.000	0.000	0.000	0.000
10	A	22	ASN	0	-0.016	-0.020	12.298	0.106	0.106	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.773	0.902	12.600	1.097	1.097	0.000	0.000	0.000	0.000
12	A	24	ASP	-1	-0.757	-0.884	14.844	-0.813	-0.813	0.000	0.000	0.000	0.000
13	A	25	LEU	0	0.021	0.022	17.010	0.049	0.049	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.886	-0.916	18.074	-0.147	-0.147	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.854	0.921	17.603	0.635	0.635	0.000	0.000	0.000	0.000
16	A	28	LEU	0	0.015	0.017	21.557	0.021	0.021	0.000	0.000	0.000	0.000
17	A	29	LEU	0	-0.010	-0.019	21.543	0.030	0.030	0.000	0.000	0.000	0.000
18	A	30	GLH	0	-0.076	-0.075	21.693	0.008	0.008	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.787	-0.865	25.653	-0.183	-0.183	0.000	0.000	0.000	0.000
20	A	32	MET	0	-0.005	-0.012	26.282	0.015	0.015	0.000	0.000	0.000	0.000
21	A	33	GLU	-1	-0.908	-0.930	28.375	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.778	0.870	29.842	0.186	0.186	0.000	0.000	0.000	0.000
23	A	35	ILE	0	-0.013	-0.012	31.519	0.009	0.009	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.004	-0.007	32.558	0.011	0.011	0.000	0.000	0.000	0.000
25	A	37	VAL	0	0.000	0.011	33.809	0.008	0.008	0.000	0.000	0.000	0.000
26	A	38	GLN	0	-0.037	-0.031	35.340	0.000	0.000	0.000	0.000	0.000	0.000
27	A	39	ALA	0	0.029	0.018	37.565	0.003	0.003	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.024	-0.025	38.354	0.007	0.007	0.000	0.000	0.000	0.000
29	A	41	TRP	0	-0.010	-0.003	38.510	0.002	0.002	0.000	0.000	0.000	0.000
30	A	42	MET	0	-0.029	0.000	40.062	0.001	0.001	0.000	0.000	0.000	0.000
31	A	43	ALA	0	0.013	0.006	43.648	0.002	0.002	0.000	0.000	0.000	0.000
32	A	44	TYR	0	-0.040	-0.043	43.154	0.004	0.004	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.847	-0.930	45.403	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	46	MET	0	-0.083	-0.011	47.937	0.002	0.002	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.062	-0.032	49.465	0.002	0.002	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.022	0.007	50.201	0.004	0.004	0.000	0.000	0.000	0.000
37	A	49	MET	0	-0.019	0.011	50.147	0.002	0.002	0.000	0.000	0.000	0.000
38	A	50	ARG	1	0.885	0.937	53.634	0.031	0.031	0.000	0.000	0.000	0.000
39	A	51	THR	0	-0.015	-0.020	54.910	0.001	0.001	0.000	0.000	0.000	0.000
40	A	52	ASN	0	0.038	0.030	50.884	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	53	PRO	0	-0.026	-0.006	54.791	0.004	0.004	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.016	-0.012	57.094	0.003	0.003	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.039	0.026	53.861	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.036	0.014	54.737	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.829	-0.905	53.792	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	58	SER	0	-0.039	-0.036	51.502	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	59	MET	0	0.047	-0.005	50.212	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	60	ARG	1	0.900	0.954	49.759	0.049	0.049	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.948	0.970	48.651	0.072	0.072	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.035	-0.003	43.926	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.910	-0.959	44.888	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	64	ASP	-1	-0.880	-0.945	45.239	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.048	-0.022	42.722	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	66	PHE	0	-0.034	-0.025	40.746	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.009	0.001	40.253	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	68	ASN	0	-0.050	-0.019	39.938	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	69	CYS	0	-0.008	0.008	35.914	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.888	0.916	35.982	0.067	0.067	0.000	0.000	0.000	0.000
59	A	71	GLU	-1	-0.874	-0.931	36.086	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.926	-0.960	34.882	-0.148	-0.148	0.000	0.000	0.000	0.000
61	A	73	MET	0	0.020	0.008	31.704	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.875	-0.920	31.405	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.879	0.937	32.412	0.124	0.124	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.015	-0.012	28.623	0.000	0.000	0.000	0.000	0.000	0.000
65	A	77	TRP	0	-0.028	-0.004	24.520	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	78	GLN	0	-0.047	-0.047	27.788	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.891	-0.933	26.574	-0.279	-0.279	0.000	0.000	0.000	0.000
68	A	80	LEU	0	0.032	0.020	22.076	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.033	-0.009	23.653	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.073	-0.037	24.956	0.007	0.007	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.978	-0.977	21.803	-0.433	-0.433	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.149	-0.084	19.119	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	85	LYS	1	0.925	0.970	20.914	0.256	0.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASN)