FMO DATABASE

FMODB ID: MV7MZ

Calculation Name: 2QK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK0

Chain ID: A

ChEMBL ID:

UniProt ID: P30622

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

Total energy (hartree)

FMO2-HF: Electronic energy	-443747.547108
FMO2-HF: Nuclear repulsion	415573.119452
FMO2-HF: Total energy	-28174.427656
FMO2-MP2: Total energy	-28257.222568

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:28:GLY)

Summations of interaction energy for fragment #1(A:28:GLY)

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.
-0.029	1.358	-0.013	-0.658	-0.716	0

Interaction energy analysis for fragmet #1(A:28:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.001

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].
3	A	30	ASP	-1	-0.804	-0.893	3.848	2.481	3.838	-0.012	-0.653	-0.692
4	A	31	PHE	0	-0.048	-0.027	6.418	0.331	0.331	0.000	0.000	0.000
5	A	32	ARG	1	0.939	0.967	7.179	-0.360	-0.360	0.000	0.000	0.000
6	A	33	VAL	0	0.023	0.001	12.286	0.060	0.060	0.000	0.000	0.000
7	A	34	GLY	0	0.028	0.017	15.914	-0.016	-0.016	0.000	0.000	0.000
8	A	35	GLU	-1	-0.813	-0.890	9.652	1.121	1.121	0.000	0.000	0.000
9	A	36	ARG	1	0.750	0.847	13.760	-0.390	-0.390	0.000	0.000	0.000
10	A	37	VAL	0	-0.037	-0.020	11.294	0.155	0.155	0.000	0.000	0.000
11	A	38	TRP	0	0.031	-0.008	13.106	-0.153	-0.153	0.000	0.000	0.000
12	A	39	VAL	0	0.035	0.020	14.145	0.054	0.054	0.000	0.000	0.000
13	A	40	ASN	0	0.017	-0.007	15.515	0.021	0.021	0.000	0.000	0.000
14	A	41	GLY	0	0.025	0.014	17.592	-0.027	-0.027	0.000	0.000	0.000
15	A	42	ASN	0	-0.004	0.008	17.591	0.023	0.023	0.000	0.000	0.000
16	A	43	LYS	1	0.932	0.969	18.663	-0.224	-0.224	0.000	0.000	0.000
17	A	44	PRO	0	0.015	0.024	18.002	0.041	0.041	0.000	0.000	0.000
18	A	45	GLY	0	0.067	0.021	17.681	-0.046	-0.046	0.000	0.000	0.000
19	A	46	PHE	0	-0.016	-0.011	16.776	0.062	0.062	0.000	0.000	0.000
20	A	47	ILE	0	-0.023	0.002	12.113	-0.042	-0.042	0.000	0.000	0.000
21	A	48	GLN	0	0.000	-0.004	16.572	-0.009	-0.009	0.000	0.000	0.000
22	A	49	PHE	0	-0.012	-0.006	18.564	-0.027	-0.027	0.000	0.000	0.000
23	A	50	LEU	0	-0.011	-0.005	12.796	0.048	0.048	0.000	0.000	0.000
24	A	51	GLY	0	0.048	0.039	16.589	-0.031	-0.031	0.000	0.000	0.000
25	A	52	GLU	-1	-0.903	-0.952	18.165	0.009	0.009	0.000	0.000	0.000
26	A	53	THR	0	-0.037	-0.032	20.627	0.003	0.003	0.000	0.000	0.000
27	A	54	GLN	0	0.029	0.003	23.775	-0.007	-0.007	0.000	0.000	0.000
28	A	55	PHE	0	-0.009	0.007	22.781	-0.004	-0.004	0.000	0.000	0.000
29	A	56	ALA	0	-0.001	-0.009	23.992	-0.001	-0.001	0.000	0.000	0.000
30	A	57	PRO	0	0.063	0.048	23.357	0.004	0.004	0.000	0.000	0.000
31	A	58	GLY	0	0.052	0.049	19.550	0.011	0.011	0.000	0.000	0.000
32	A	59	GLN	0	0.010	-0.012	14.544	0.032	0.032	0.000	0.000	0.000
33	A	60	TRP	0	-0.092	-0.040	16.855	0.030	0.030	0.000	0.000	0.000
34	A	61	ALA	0	0.040	0.017	14.258	0.003	0.003	0.000	0.000	0.000
35	A	62	GLY	0	-0.017	-0.009	16.386	-0.013	-0.013	0.000	0.000	0.000
36	A	63	ILE	0	-0.043	-0.031	15.942	0.028	0.028	0.000	0.000	0.000
37	A	64	VAL	0	0.051	0.028	19.608	-0.029	-0.029	0.000	0.000	0.000
38	A	65	LEU	0	-0.017	-0.022	20.388	0.035	0.035	0.000	0.000	0.000
39	A	66	ASP	-1	-0.737	-0.840	21.871	0.257	0.257	0.000	0.000	0.000
40	A	67	GLU	-1	-0.886	-0.951	24.095	0.134	0.134	0.000	0.000	0.000
41	A	68	PRO	0	-0.049	-0.011	26.576	0.005	0.005	0.000	0.000	0.000
42	A	69	ILE	0	-0.034	-0.027	24.446	-0.008	-0.008	0.000	0.000	0.000
43	A	70	GLY	0	-0.021	-0.015	25.840	0.009	0.009	0.000	0.000	0.000
44	A	71	LYS	1	0.897	0.922	26.338	-0.129	-0.129	0.000	0.000	0.000
45	A	72	ASN	0	0.015	0.017	25.600	-0.005	-0.005	0.000	0.000	0.000
46	A	73	ASP	-1	-0.739	-0.826	28.417	0.094	0.094	0.000	0.000	0.000
47	A	74	GLY	0	0.063	0.022	25.549	0.001	0.001	0.000	0.000	0.000
48	A	75	SER	0	-0.072	-0.060	26.559	-0.007	-0.007	0.000	0.000	0.000
49	A	76	VAL	0	-0.004	-0.014	26.384	0.005	0.005	0.000	0.000	0.000
50	A	77	ALA	0	-0.009	-0.008	29.514	-0.005	-0.005	0.000	0.000	0.000
51	A	78	GLY	0	0.033	0.029	32.824	-0.005	-0.005	0.000	0.000	0.000
52	A	79	VAL	0	-0.014	0.007	28.552	-0.002	-0.002	0.000	0.000	0.000
53	A	80	ARG	1	0.815	0.878	28.157	-0.071	-0.071	0.000	0.000	0.000
54	A	81	TYR	0	-0.014	0.001	23.375	-0.007	-0.007	0.000	0.000	0.000
55	A	82	PHE	0	-0.018	0.007	22.533	0.006	0.006	0.000	0.000	0.000
56	A	83	GLN	0	-0.011	-0.008	25.088	-0.014	-0.014	0.000	0.000	0.000
57	A	84	CYS	0	-0.063	-0.013	25.631	0.015	0.015	0.000	0.000	0.000
58	A	85	GLU	-1	-0.758	-0.873	27.789	0.117	0.117	0.000	0.000	0.000
59	A	86	PRO	0	0.029	-0.003	29.084	0.008	0.008	0.000	0.000	0.000
60	A	87	LEU	0	0.020	0.016	30.280	-0.003	-0.003	0.000	0.000	0.000
61	A	88	LYS	1	0.793	0.906	25.699	-0.140	-0.140	0.000	0.000	0.000
62	A	89	GLY	0	0.061	0.042	24.343	0.020	0.020	0.000	0.000	0.000
63	A	90	ILE	0	-0.065	-0.025	20.065	-0.012	-0.012	0.000	0.000	0.000
64	A	91	PHE	0	0.035	0.011	20.365	0.011	0.011	0.000	0.000	0.000
65	A	92	THR	0	-0.022	-0.012	15.937	-0.022	-0.022	0.000	0.000	0.000
66	A	93	ARG	1	0.856	0.914	15.446	-0.090	-0.090	0.000	0.000	0.000
67	A	94	PRO	0	0.081	0.023	10.714	0.029	0.029	0.000	0.000	0.000
68	A	95	SER	0	-0.002	0.007	11.123	0.108	0.108	0.000	0.000	0.000
69	A	96	LYS	1	0.887	0.947	12.130	-0.186	-0.186	0.000	0.000	0.000
70	A	97	MET	0	-0.009	0.015	11.091	-0.074	-0.074	0.000	0.000	0.000
71	A	98	THR	0	0.001	0.014	9.492	0.081	0.081	0.000	0.000	0.000
72	A	99	ARG	1	0.809	0.864	5.053	-2.770	-2.740	-0.001	-0.005	-0.024
73	A	100	LYS	1	0.874	0.951	9.565	-0.552	-0.552	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLY)