FMO DATABASE

FMODB ID: 98N12

Calculation Name: 2Q1K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q1K

Chain ID: A

ChEMBL ID:

UniProt ID: Q1EHA4

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	52
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-250810.915672
FMO2-HF: Nuclear repulsion	230083.083482
FMO2-HF: Total energy	-20727.83219
FMO2-MP2: Total energy	-20789.024186

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:14:PRO)

Summations of interaction energy for fragment #1(A:14:PRO)

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.
-2.656	2.059	2.072	-2.36	-4.424	0.009

Interaction energy analysis for fragmet #1(A:14:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.008

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	16	PHE	0	0.039	0.022	1.998	-3.088	0.079	2.008	-2.107	-3.067	0.009
4	A	17	ALA	0	0.069	0.038	3.255	-0.741	-0.007	0.039	-0.103	-0.669	0.000
5	A	18	ARG	1	0.953	0.972	4.564	1.041	1.239	-0.001	-0.032	-0.164	0.000
6	A	19	GLU	-1	-0.854	-0.927	6.281	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	20	LEU	0	0.008	-0.003	7.458	0.145	0.145	0.000	0.000	0.000	0.000
8	A	21	HIS	0	-0.006	-0.006	8.693	0.117	0.117	0.000	0.000	0.000	0.000
9	A	22	ALA	0	0.039	0.018	10.445	0.117	0.117	0.000	0.000	0.000	0.000
10	A	23	GLN	0	-0.051	-0.022	12.074	0.110	0.110	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.009	0.005	12.150	0.054	0.054	0.000	0.000	0.000	0.000
12	A	25	VAL	0	-0.007	-0.023	14.048	0.053	0.053	0.000	0.000	0.000	0.000
13	A	26	GLN	0	-0.036	-0.016	16.378	0.040	0.040	0.000	0.000	0.000	0.000
14	A	27	ALA	0	0.041	0.031	18.040	0.027	0.027	0.000	0.000	0.000	0.000
15	A	28	LEU	0	0.027	-0.001	18.765	0.025	0.025	0.000	0.000	0.000	0.000
16	A	29	GLY	0	-0.046	-0.006	20.785	0.021	0.021	0.000	0.000	0.000	0.000
17	A	30	ASP	-1	-0.818	-0.895	22.743	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	31	VAL	0	0.006	0.010	23.457	0.015	0.015	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.948	0.954	20.807	0.185	0.185	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.835	0.900	23.744	0.141	0.141	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.819	0.907	28.420	0.088	0.088	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.008	-0.006	27.930	0.009	0.009	0.000	0.000	0.000	0.000
23	A	36	LEU	0	-0.023	-0.004	30.333	0.005	0.005	0.000	0.000	0.000	0.000
24	A	37	ARG	1	0.890	0.944	32.920	0.081	0.081	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.033	0.037	35.167	0.004	0.004	0.000	0.000	0.000	0.000
26	A	39	GLY	0	0.034	0.014	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	40	THR	0	0.015	0.008	38.216	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	GLN	0	0.071	0.017	37.326	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	42	GLN	0	0.005	0.011	36.123	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	43	GLN	0	0.032	0.009	34.517	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	44	TYR	0	0.033	0.025	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	45	GLN	0	0.036	0.029	31.202	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	46	GLN	0	-0.015	-0.012	30.166	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	47	TRP	0	0.005	-0.013	26.360	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	48	GLN	0	-0.021	-0.012	26.759	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	49	GLN	0	0.019	0.021	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.945	-0.977	23.264	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	51	ALA	0	-0.041	-0.023	22.335	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.849	-0.921	21.163	-0.145	-0.145	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.020	-0.002	20.240	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.011	-0.015	17.200	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	55	GLU	-1	-0.883	-0.949	16.324	-0.220	-0.220	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.022	-0.013	16.245	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	57	GLY	0	-0.004	0.003	14.095	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	58	MET	0	-0.042	-0.024	12.184	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	59	ASN	0	-0.032	-0.013	12.081	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	60	ILE	0	-0.004	0.000	10.691	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	61	ILE	0	-0.032	-0.002	6.918	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	62	GLU	-1	-0.811	-0.880	6.995	-1.035	-1.035	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.839	0.912	8.854	0.289	0.289	0.000	0.000	0.000	0.000
51	A	64	ILE	0	-0.039	0.016	4.943	0.052	0.052	0.000	0.000	0.000	0.000
52	A	65	LYS	1	0.780	0.866	3.091	0.724	1.340	0.026	-0.118	-0.524	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:PRO)