FMO DATABASE

FMODB ID: Q13NY

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:

Apendix: None

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-415361.999831
FMO2-HF: Nuclear repulsion	382830.754463
FMO2-HF: Total energy	-32531.245368
FMO2-MP2: Total energy	-32619.031783

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.
-6.214	-2.637	0.359	-1.445	-2.492	0.005

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 : 0.050 / 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	0.033	0.014	3.761	-4.435	-2.400	0.004	-0.900	-1.140	0.002
4	A	16	LYS	1	0.846	0.921	3.551	1.034	1.640	0.007	-0.215	-0.398	0.001
5	A	17	MET	0	0.020	0.009	3.740	-1.207	-0.271	0.348	-0.330	-0.954	0.002
6	A	18	LEU	0	0.027	0.014	6.808	0.338	0.338	0.000	0.000	0.000	0.000
7	A	19	SER	0	-0.018	-0.001	7.938	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	20	ASP	-1	-0.820	-0.908	8.588	-1.986	-1.986	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.060	0.025	10.977	0.106	0.106	0.000	0.000	0.000	0.000
10	A	22	ASN	0	0.001	-0.007	12.679	0.053	0.053	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.765	0.887	12.337	1.008	1.008	0.000	0.000	0.000	0.000
12	A	24	ASP	-1	-0.788	-0.891	15.047	-0.759	-0.759	0.000	0.000	0.000	0.000
13	A	25	LEU	0	0.025	0.017	17.039	0.040	0.040	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.900	-0.920	18.277	-0.081	-0.081	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.870	0.927	17.661	0.539	0.539	0.000	0.000	0.000	0.000
16	A	28	LEU	0	0.016	0.020	21.632	0.019	0.019	0.000	0.000	0.000	0.000
17	A	29	LEU	0	0.001	-0.008	21.896	0.025	0.025	0.000	0.000	0.000	0.000
18	A	30	GLH	0	-0.069	-0.070	21.922	0.000	0.000	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.787	-0.869	25.947	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	32	MET	0	-0.001	-0.005	26.254	0.011	0.011	0.000	0.000	0.000	0.000
21	A	33	GLU	-1	-0.896	-0.926	28.739	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.759	0.866	30.009	0.153	0.153	0.000	0.000	0.000	0.000
23	A	35	ILE	0	-0.005	-0.008	31.544	0.007	0.007	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.002	-0.005	32.884	0.008	0.008	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.005	0.006	33.925	0.007	0.007	0.000	0.000	0.000	0.000
26	A	38	GLN	0	-0.036	-0.031	35.563	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	39	ALA	0	0.035	0.013	37.798	0.003	0.003	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.035	-0.028	38.459	0.007	0.007	0.000	0.000	0.000	0.000
29	A	41	TRP	0	-0.017	-0.002	38.586	0.001	0.001	0.000	0.000	0.000	0.000
30	A	42	MET	0	-0.035	-0.011	40.042	0.000	0.000	0.000	0.000	0.000	0.000
31	A	43	ALA	0	0.015	0.011	43.722	0.001	0.001	0.000	0.000	0.000	0.000
32	A	44	TYR	0	-0.035	-0.034	43.076	0.003	0.003	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.839	-0.932	45.337	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	46	MET	0	-0.063	0.005	48.088	0.001	0.001	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.043	-0.022	49.680	0.001	0.001	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.017	0.006	50.570	0.003	0.003	0.000	0.000	0.000	0.000
37	A	49	MET	0	0.004	0.018	49.708	0.001	0.001	0.000	0.000	0.000	0.000
38	A	50	ARG	1	0.855	0.921	53.569	0.023	0.023	0.000	0.000	0.000	0.000
39	A	51	THR	0	-0.015	-0.017	54.737	0.001	0.001	0.000	0.000	0.000	0.000
40	A	52	ASN	0	0.021	0.016	51.080	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	53	PRO	0	-0.002	0.007	54.918	0.003	0.003	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.020	-0.005	57.333	0.003	0.003	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.040	0.024	53.514	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.038	0.008	54.473	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.869	-0.921	53.616	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	58	SER	0	-0.047	-0.052	51.232	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	59	MET	0	0.036	-0.002	49.950	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	60	ARG	1	0.911	0.961	49.379	0.043	0.043	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.956	0.975	48.415	0.062	0.062	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.031	0.007	43.696	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.913	-0.962	44.604	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	64	ASP	-1	-0.879	-0.947	44.987	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.036	-0.011	42.348	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	66	PHE	0	-0.023	-0.019	40.500	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.020	-0.010	40.239	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	68	ASN	0	-0.042	-0.008	39.597	0.001	0.001	0.000	0.000	0.000	0.000
57	A	69	CYS	0	0.024	0.021	35.939	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.838	0.895	35.804	0.065	0.065	0.000	0.000	0.000	0.000
59	A	71	GLU	-1	-0.836	-0.915	35.712	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.908	-0.945	34.727	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	73	MET	0	0.009	-0.001	31.635	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.844	-0.912	31.099	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.796	0.888	32.089	0.111	0.111	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.012	-0.025	28.440	0.002	0.002	0.000	0.000	0.000	0.000
65	A	77	TRP	0	-0.042	-0.002	24.301	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	78	GLN	0	-0.034	-0.044	27.439	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.895	-0.916	26.580	-0.273	-0.273	0.000	0.000	0.000	0.000
68	A	80	LEU	0	0.032	0.018	22.086	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.032	-0.011	23.254	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.071	-0.031	24.841	0.007	0.007	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.989	-0.991	21.398	-0.454	-0.454	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.128	-0.079	18.854	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	85	LYS	1	0.914	0.968	20.635	0.287	0.287	0.000	0.000	0.000	0.000

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