FMO DATABASE

FMODB ID: ZYQNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-414848.509845
FMO2-HF: Nuclear repulsion	382317.903441
FMO2-HF: Total energy	-32530.606403
FMO2-MP2: Total energy	-32618.412663

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.
-5.744	-2.496	0.065	-1.126	-2.187	0.002

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 : 0.040 / q_NPA : 0.006

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	0.020	-0.005	3.373	-5.111	-3.050	0.034	-0.812	-1.282	0.002
4	A	16	LYS	1	0.900	0.962	3.287	1.009	1.695	0.023	-0.209	-0.501	0.000
5	A	17	MET	0	0.064	0.025	4.690	-0.137	0.364	0.008	-0.105	-0.404	0.000
6	A	18	LEU	0	0.032	0.014	6.790	0.287	0.287	0.000	0.000	0.000	0.000
7	A	19	SER	0	-0.075	-0.016	7.835	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	20	ASP	-1	-0.910	-0.974	8.318	-1.897	-1.897	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.059	0.033	11.010	0.094	0.094	0.000	0.000	0.000	0.000
10	A	22	ASN	0	-0.015	-0.018	12.154	0.066	0.066	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.919	0.974	12.879	0.739	0.739	0.000	0.000	0.000	0.000
12	A	24	ASP	-1	-0.899	-0.952	15.335	-0.610	-0.610	0.000	0.000	0.000	0.000
13	A	25	LEU	0	-0.006	0.003	16.982	0.037	0.037	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.868	-0.881	18.098	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.925	0.956	17.893	0.437	0.437	0.000	0.000	0.000	0.000
16	A	28	LEU	0	0.029	0.031	21.508	0.009	0.009	0.000	0.000	0.000	0.000
17	A	29	LEU	0	-0.017	-0.023	21.614	0.020	0.020	0.000	0.000	0.000	0.000
18	A	30	GLH	0	-0.089	-0.113	21.501	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.898	-0.940	25.640	-0.130	-0.130	0.000	0.000	0.000	0.000
20	A	32	MET	0	-0.002	-0.015	26.546	0.009	0.009	0.000	0.000	0.000	0.000
21	A	33	GLU	-1	-0.909	-0.939	28.289	0.026	0.026	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.909	0.955	29.826	0.118	0.118	0.000	0.000	0.000	0.000
23	A	35	ILE	0	-0.026	-0.017	31.544	0.005	0.005	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.002	0.003	32.625	0.007	0.007	0.000	0.000	0.000	0.000
25	A	37	VAL	0	0.001	0.008	33.743	0.004	0.004	0.000	0.000	0.000	0.000
26	A	38	GLN	0	-0.028	-0.036	35.144	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	39	ALA	0	0.019	0.017	37.550	0.001	0.001	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.017	-0.017	38.388	0.005	0.005	0.000	0.000	0.000	0.000
29	A	41	TRP	0	-0.022	-0.001	38.319	0.000	0.000	0.000	0.000	0.000	0.000
30	A	42	MET	0	-0.028	0.000	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	43	ALA	0	0.012	0.007	43.635	0.000	0.000	0.000	0.000	0.000	0.000
32	A	44	TYR	0	-0.042	-0.044	43.763	0.002	0.002	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.842	-0.930	45.267	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	46	MET	0	-0.067	0.009	47.924	0.000	0.000	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.063	-0.029	49.491	0.001	0.001	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.029	0.004	50.176	0.003	0.003	0.000	0.000	0.000	0.000
37	A	49	MET	0	-0.024	0.011	50.215	0.000	0.000	0.000	0.000	0.000	0.000
38	A	50	ARG	1	0.904	0.941	53.622	0.013	0.013	0.000	0.000	0.000	0.000
39	A	51	THR	0	-0.026	-0.016	55.167	0.000	0.000	0.000	0.000	0.000	0.000
40	A	52	ASN	0	0.045	0.024	50.865	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	53	PRO	0	-0.031	-0.011	54.776	0.003	0.003	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.024	-0.008	57.127	0.003	0.003	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.031	0.022	53.927	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.038	0.015	54.727	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.857	-0.925	53.863	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	58	SER	0	-0.046	-0.055	51.547	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	59	MET	0	0.032	-0.012	50.272	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	60	ARG	1	0.923	0.972	49.884	0.029	0.029	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.975	0.984	48.834	0.049	0.049	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.047	-0.007	43.912	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.925	-0.962	45.060	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	64	ASP	-1	-0.872	-0.947	45.529	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.044	-0.016	42.952	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	66	PHE	0	-0.035	-0.026	40.966	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.028	-0.010	40.587	0.000	0.000	0.000	0.000	0.000	0.000
56	A	68	ASN	0	0.004	0.010	41.104	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	69	CYS	0	0.020	0.012	35.896	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.961	0.982	36.451	0.024	0.024	0.000	0.000	0.000	0.000
59	A	71	GLU	-1	-0.998	-1.006	36.649	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.949	-0.979	35.476	-0.108	-0.108	0.000	0.000	0.000	0.000
61	A	73	MET	0	0.008	0.006	32.074	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.890	-0.934	32.016	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.905	0.947	32.923	0.083	0.083	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.014	0.001	29.272	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	77	TRP	0	0.008	0.009	24.887	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	78	GLN	0	-0.043	-0.040	28.197	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.942	-0.958	27.046	-0.227	-0.227	0.000	0.000	0.000	0.000
68	A	80	LEU	0	0.039	0.023	22.389	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.053	-0.029	24.038	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.065	-0.023	25.325	0.006	0.006	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.976	-0.982	22.356	-0.315	-0.315	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.147	-0.071	19.752	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	85	LYS	1	0.924	0.967	21.277	0.182	0.182	0.000	0.000	0.000	0.000

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