FMO DATABASE

FMODB ID: 8593Y

Calculation Name: 2QL2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QL2

Chain ID: A

ChEMBL ID:

UniProt ID: Q60867

Base Structure: X-ray

Registration Date: 2023-06-22

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-301115.336054
FMO2-HF: Nuclear repulsion	276436.857296
FMO2-HF: Total energy	-24678.478757
FMO2-MP2: Total energy	-24749.425037

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:543:ARG)

Summations of interaction energy for fragment #1(A:543:ARG)

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.
83.397	87.8	0.83	-1.64	-3.594	0.004

Interaction energy analysis for fragmet #1(A:543:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.044 / q_NPA : 1.007

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

Sort

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	545	MET	0	0.033	0.019	2.523	1.344	4.226	0.493	-1.083	-2.292	0.004
4	A	546	ALA	0	0.031	0.012	2.664	2.851	4.077	0.337	-0.523	-1.041	0.000
5	A	547	ASN	0	0.022	0.025	4.154	3.651	3.946	0.000	-0.034	-0.261	0.000
6	A	548	ASN	0	0.029	0.011	6.428	2.427	2.427	0.000	0.000	0.000	0.000
7	A	549	ALA	0	-0.030	-0.019	7.506	2.130	2.130	0.000	0.000	0.000	0.000
8	A	550	ARG	1	0.991	0.988	4.926	27.918	27.918	0.000	0.000	0.000	0.000
9	A	551	GLU	-1	-0.775	-0.848	10.093	-15.482	-15.482	0.000	0.000	0.000	0.000
10	A	552	ARG	1	0.931	0.959	9.732	22.929	22.929	0.000	0.000	0.000	0.000
11	A	553	VAL	0	0.008	0.008	13.028	0.903	0.903	0.000	0.000	0.000	0.000
12	A	554	ARG	1	0.895	0.917	14.317	16.031	16.031	0.000	0.000	0.000	0.000
13	A	555	VAL	0	0.021	0.000	16.168	0.917	0.917	0.000	0.000	0.000	0.000
14	A	556	ARG	1	0.838	0.916	17.577	13.120	13.120	0.000	0.000	0.000	0.000
15	A	557	ASP	-1	-0.844	-0.915	18.395	-12.884	-12.884	0.000	0.000	0.000	0.000
16	A	558	ILE	0	-0.004	0.000	19.602	0.593	0.593	0.000	0.000	0.000	0.000
17	A	559	ASN	0	-0.075	-0.062	21.334	0.923	0.923	0.000	0.000	0.000	0.000
18	A	560	GLU	-1	-0.796	-0.850	23.507	-10.472	-10.472	0.000	0.000	0.000	0.000
19	A	561	ALA	0	0.045	0.019	24.902	0.419	0.419	0.000	0.000	0.000	0.000
20	A	562	PHE	0	-0.021	-0.018	25.816	0.316	0.316	0.000	0.000	0.000	0.000
21	A	563	ARG	1	0.889	0.932	24.350	11.120	11.120	0.000	0.000	0.000	0.000
22	A	564	GLU	-1	-0.840	-0.886	28.677	-8.865	-8.865	0.000	0.000	0.000	0.000
23	A	565	LEU	0	0.020	0.014	30.966	0.293	0.293	0.000	0.000	0.000	0.000
24	A	566	GLY	0	0.040	0.005	32.269	0.257	0.257	0.000	0.000	0.000	0.000
25	A	567	ARG	1	0.835	0.896	32.003	8.752	8.752	0.000	0.000	0.000	0.000
26	A	568	MET	0	0.028	0.001	35.374	0.284	0.284	0.000	0.000	0.000	0.000
27	A	569	CYS	0	-0.016	0.000	36.228	0.222	0.222	0.000	0.000	0.000	0.000
28	A	570	GLN	0	-0.004	-0.001	38.426	0.223	0.223	0.000	0.000	0.000	0.000
29	A	571	LEU	0	-0.084	-0.034	38.908	0.135	0.135	0.000	0.000	0.000	0.000
30	A	572	HIS	0	-0.029	-0.022	40.865	0.228	0.228	0.000	0.000	0.000	0.000
31	A	573	LEU	0	-0.013	0.003	41.225	0.101	0.101	0.000	0.000	0.000	0.000
32	A	574	LYS	1	0.865	0.941	44.760	6.400	6.400	0.000	0.000	0.000	0.000
33	A	575	SER	0	0.036	-0.015	42.738	0.114	0.114	0.000	0.000	0.000	0.000
34	A	576	ASP	-1	-0.754	-0.833	39.044	-7.364	-7.364	0.000	0.000	0.000	0.000
35	A	577	LYS	1	0.805	0.868	39.858	7.288	7.288	0.000	0.000	0.000	0.000
36	A	578	ALA	0	0.031	0.011	37.287	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	579	GLN	0	-0.054	-0.019	35.027	-0.191	-0.191	0.000	0.000	0.000	0.000
38	A	580	THR	0	0.027	0.028	32.393	-0.239	-0.239	0.000	0.000	0.000	0.000
39	A	581	LYS	1	0.940	0.948	24.954	11.030	11.030	0.000	0.000	0.000	0.000
40	A	582	LEU	0	0.016	0.014	30.739	0.059	0.059	0.000	0.000	0.000	0.000
41	A	583	LEU	0	0.013	0.011	33.226	0.139	0.139	0.000	0.000	0.000	0.000
42	A	584	ILE	0	0.008	0.008	31.730	0.147	0.147	0.000	0.000	0.000	0.000
43	A	585	LEU	0	-0.011	-0.008	29.949	0.085	0.085	0.000	0.000	0.000	0.000
44	A	586	GLN	0	-0.011	-0.006	34.047	0.147	0.147	0.000	0.000	0.000	0.000
45	A	587	GLN	0	0.029	0.016	37.629	0.063	0.063	0.000	0.000	0.000	0.000
46	A	588	ALA	0	0.057	0.027	35.413	0.159	0.159	0.000	0.000	0.000	0.000
47	A	589	VAL	0	-0.007	0.008	36.906	0.125	0.125	0.000	0.000	0.000	0.000
48	A	590	GLN	0	-0.009	-0.003	39.251	0.195	0.195	0.000	0.000	0.000	0.000
49	A	591	VAL	0	0.003	-0.012	40.270	0.158	0.158	0.000	0.000	0.000	0.000
50	A	592	ILE	0	-0.003	0.003	37.145	0.105	0.105	0.000	0.000	0.000	0.000
51	A	593	LEU	0	0.006	0.001	41.719	0.129	0.129	0.000	0.000	0.000	0.000
52	A	594	GLY	0	-0.012	-0.003	44.548	0.160	0.160	0.000	0.000	0.000	0.000
53	A	595	LEU	0	-0.016	-0.022	42.647	0.130	0.130	0.000	0.000	0.000	0.000
54	A	596	GLU	-1	-0.942	-0.969	43.322	-6.574	-6.574	0.000	0.000	0.000	0.000
55	A	597	GLN	0	-0.077	-0.041	46.866	0.023	0.023	0.000	0.000	0.000	0.000
56	A	598	GLN	0	0.041	0.013	49.245	0.063	0.063	0.000	0.000	0.000	0.000
57	A	599	VAL	0	-0.111	-0.034	47.366	0.096	0.096	0.000	0.000	0.000	0.000
58	A	600	ARG	1	0.887	0.942	48.612	5.939	5.939	0.000	0.000	0.000	0.000
59	A	601	GLU	-1	-0.951	-0.955	52.828	-5.273	-5.273	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:543:ARG)