FMO DATABASE

FMODB ID: LNMK9

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-251277.095324
FMO2-HF: Nuclear repulsion	230549.782689
FMO2-HF: Total energy	-20727.312634
FMO2-MP2: Total energy	-20788.574314

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.
-2.068	1.903	2.866	-2.357	-4.48	0.007

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 : 0.058 / q_NPA : 0.005

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	0.047	0.025	1.930	-2.758	-0.194	2.823	-2.209	-3.177	0.007
4	A	17	ALA	0	0.062	0.030	3.163	-0.671	-0.029	0.029	-0.027	-0.644	0.000
5	A	18	ARG	1	0.939	0.963	4.577	0.967	1.160	-0.001	-0.028	-0.164	0.000
6	A	19	GLU	-1	-0.864	-0.935	6.170	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.014	-0.011	7.336	0.143	0.143	0.000	0.000	0.000	0.000
8	A	21	HIS	0	-0.001	-0.012	8.725	0.101	0.101	0.000	0.000	0.000	0.000
9	A	22	ALA	0	0.047	0.024	10.467	0.116	0.116	0.000	0.000	0.000	0.000
10	A	23	GLN	0	-0.019	-0.005	12.013	0.096	0.096	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.015	0.008	12.281	0.052	0.052	0.000	0.000	0.000	0.000
12	A	25	VAL	0	0.001	-0.018	14.091	0.051	0.051	0.000	0.000	0.000	0.000
13	A	26	GLN	0	-0.044	-0.022	16.368	0.034	0.034	0.000	0.000	0.000	0.000
14	A	27	ALA	0	0.043	0.037	18.026	0.026	0.026	0.000	0.000	0.000	0.000
15	A	28	LEU	0	0.045	0.010	18.494	0.025	0.025	0.000	0.000	0.000	0.000
16	A	29	GLY	0	-0.054	-0.012	20.776	0.021	0.021	0.000	0.000	0.000	0.000
17	A	30	ASP	-1	-0.837	-0.918	22.580	-0.133	-0.133	0.000	0.000	0.000	0.000
18	A	31	VAL	0	0.011	0.014	23.572	0.015	0.015	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.958	0.953	21.038	0.171	0.171	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.855	0.924	23.356	0.140	0.140	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.851	0.927	28.487	0.088	0.088	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.003	0.003	28.332	0.008	0.008	0.000	0.000	0.000	0.000
23	A	36	LEU	0	-0.019	-0.002	30.849	0.005	0.005	0.000	0.000	0.000	0.000
24	A	37	ARG	1	0.883	0.939	31.788	0.081	0.081	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.019	0.018	35.179	0.003	0.003	0.000	0.000	0.000	0.000
26	A	39	GLY	0	0.011	-0.007	36.795	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	40	THR	0	0.004	-0.002	38.335	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	GLN	0	0.059	0.009	37.427	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	42	GLN	0	0.012	0.018	36.207	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	43	GLN	0	0.047	0.021	34.633	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	44	TYR	0	0.023	0.030	32.774	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	45	GLN	0	0.053	0.037	31.295	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	46	GLN	0	-0.003	-0.008	30.246	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	47	TRP	0	-0.010	-0.016	26.840	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	48	GLN	0	-0.013	-0.010	26.860	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	49	GLN	0	0.005	0.013	25.926	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.952	-0.982	23.032	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	51	ALA	0	-0.044	-0.022	22.429	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.830	-0.906	21.246	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.039	-0.007	20.296	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.006	-0.016	17.211	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	55	GLU	-1	-0.914	-0.965	16.410	-0.208	-0.208	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.041	-0.023	16.295	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	57	GLY	0	0.000	0.004	14.147	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	58	MET	0	-0.052	-0.028	12.239	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	59	ASN	0	-0.018	-0.003	12.123	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	60	ILE	0	-0.017	-0.006	10.491	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	61	ILE	0	-0.048	-0.008	6.924	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	62	GLU	-1	-0.904	-0.955	7.006	-0.921	-0.921	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.886	0.932	8.833	0.257	0.257	0.000	0.000	0.000	0.000
51	A	64	ILE	0	-0.046	0.017	5.065	0.057	0.057	0.000	0.000	0.000	0.000
52	A	65	LYS	1	0.874	0.942	3.192	1.021	1.593	0.015	-0.093	-0.495	0.000

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