FMO DATABASE

FMODB ID: LZ2L9

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:

Apendix: None

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-444183.280976
FMO2-HF: Nuclear repulsion	416009.146396
FMO2-HF: Total energy	-28174.13458
FMO2-MP2: Total energy	-28256.967829

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.
-1.23	0.236	-0.016	-0.661	-0.79	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 : 0.015 / q_NPA : -0.002

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	-0.795	-0.884	3.799	1.755	3.117	-0.015	-0.624	-0.724
4	A	31	PHE	0	-0.082	-0.032	6.297	0.387	0.387	0.000	0.000	0.000
5	A	32	ARG	1	0.959	0.982	8.840	-0.165	-0.165	0.000	0.000	0.000
6	A	33	VAL	0	0.040	0.006	11.978	0.067	0.067	0.000	0.000	0.000
7	A	34	GLY	0	0.017	0.005	15.570	-0.008	-0.008	0.000	0.000	0.000
8	A	35	GLU	-1	-0.833	-0.906	9.587	0.987	0.987	0.000	0.000	0.000
9	A	36	ARG	1	0.786	0.880	13.676	-0.370	-0.370	0.000	0.000	0.000
10	A	37	VAL	0	-0.032	-0.025	11.268	0.150	0.150	0.000	0.000	0.000
11	A	38	TRP	0	0.011	-0.011	13.230	-0.146	-0.146	0.000	0.000	0.000
12	A	39	VAL	0	0.026	0.013	14.286	0.045	0.045	0.000	0.000	0.000
13	A	40	ASN	0	0.039	0.003	15.721	0.029	0.029	0.000	0.000	0.000
14	A	41	GLY	0	-0.007	-0.004	17.672	-0.027	-0.027	0.000	0.000	0.000
15	A	42	ASN	0	-0.010	0.011	17.014	0.035	0.035	0.000	0.000	0.000
16	A	43	LYS	1	0.961	0.984	18.610	-0.200	-0.200	0.000	0.000	0.000
17	A	44	PRO	0	0.005	0.009	17.920	0.030	0.030	0.000	0.000	0.000
18	A	45	GLY	0	0.085	0.042	17.559	-0.045	-0.045	0.000	0.000	0.000
19	A	46	PHE	0	-0.010	-0.003	16.784	0.065	0.065	0.000	0.000	0.000
20	A	47	ILE	0	-0.033	-0.008	11.828	-0.042	-0.042	0.000	0.000	0.000
21	A	48	GLN	0	0.010	-0.001	16.401	-0.007	-0.007	0.000	0.000	0.000
22	A	49	PHE	0	-0.011	-0.007	18.098	-0.025	-0.025	0.000	0.000	0.000
23	A	50	LEU	0	0.001	-0.001	12.410	0.044	0.044	0.000	0.000	0.000
24	A	51	GLY	0	0.046	0.038	16.160	-0.030	-0.030	0.000	0.000	0.000
25	A	52	GLU	-1	-0.965	-0.977	17.472	-0.038	-0.038	0.000	0.000	0.000
26	A	53	THR	0	-0.059	-0.037	20.307	0.005	0.005	0.000	0.000	0.000
27	A	54	GLN	0	0.065	0.011	23.299	-0.005	-0.005	0.000	0.000	0.000
28	A	55	PHE	0	-0.027	-0.003	22.271	-0.003	-0.003	0.000	0.000	0.000
29	A	56	ALA	0	-0.009	-0.008	23.321	0.001	0.001	0.000	0.000	0.000
30	A	57	PRO	0	0.072	0.051	22.649	-0.002	-0.002	0.000	0.000	0.000
31	A	58	GLY	0	0.032	0.021	18.694	0.013	0.013	0.000	0.000	0.000
32	A	59	GLN	0	0.057	0.022	13.921	0.031	0.031	0.000	0.000	0.000
33	A	60	TRP	0	-0.060	-0.029	16.352	0.033	0.033	0.000	0.000	0.000
34	A	61	ALA	0	0.037	0.017	14.143	-0.002	-0.002	0.000	0.000	0.000
35	A	62	GLY	0	-0.019	-0.009	16.229	-0.007	-0.007	0.000	0.000	0.000
36	A	63	ILE	0	-0.038	-0.028	15.676	0.021	0.021	0.000	0.000	0.000
37	A	64	VAL	0	0.022	0.015	19.260	-0.025	-0.025	0.000	0.000	0.000
38	A	65	LEU	0	-0.037	-0.053	20.321	0.027	0.027	0.000	0.000	0.000
39	A	66	ASP	-1	-0.781	-0.865	21.828	0.234	0.234	0.000	0.000	0.000
40	A	67	GLU	-1	-0.916	-0.961	24.020	0.136	0.136	0.000	0.000	0.000
41	A	68	PRO	0	-0.046	-0.013	26.300	0.004	0.004	0.000	0.000	0.000
42	A	69	ILE	0	-0.032	-0.028	23.806	-0.007	-0.007	0.000	0.000	0.000
43	A	70	GLY	0	-0.023	-0.028	25.611	0.005	0.005	0.000	0.000	0.000
44	A	71	LYS	1	0.902	0.923	26.035	-0.105	-0.105	0.000	0.000	0.000
45	A	72	ASN	0	-0.001	0.013	25.054	-0.005	-0.005	0.000	0.000	0.000
46	A	73	ASP	-1	-0.714	-0.804	27.857	0.073	0.073	0.000	0.000	0.000
47	A	74	GLY	0	0.047	0.014	25.419	-0.001	-0.001	0.000	0.000	0.000
48	A	75	SER	0	-0.076	-0.078	26.398	-0.007	-0.007	0.000	0.000	0.000
49	A	76	VAL	0	-0.018	-0.019	26.149	0.004	0.004	0.000	0.000	0.000
50	A	77	ALA	0	-0.002	-0.003	29.248	-0.005	-0.005	0.000	0.000	0.000
51	A	78	GLY	0	0.026	0.016	32.599	-0.004	-0.004	0.000	0.000	0.000
52	A	79	VAL	0	-0.015	0.012	28.233	-0.002	-0.002	0.000	0.000	0.000
53	A	80	ARG	1	0.813	0.872	28.129	-0.051	-0.051	0.000	0.000	0.000
54	A	81	TYR	0	-0.018	0.008	23.101	-0.008	-0.008	0.000	0.000	0.000
55	A	82	PHE	0	0.005	0.005	22.403	0.003	0.003	0.000	0.000	0.000
56	A	83	GLN	0	0.000	0.001	24.974	-0.011	-0.011	0.000	0.000	0.000
57	A	84	CYS	0	-0.082	-0.015	25.675	0.012	0.012	0.000	0.000	0.000
58	A	85	GLU	-1	-0.818	-0.919	27.810	0.097	0.097	0.000	0.000	0.000
59	A	86	PRO	0	0.054	0.006	29.053	0.006	0.006	0.000	0.000	0.000
60	A	87	LEU	0	0.020	0.020	29.788	-0.001	-0.001	0.000	0.000	0.000
61	A	88	LYS	1	0.892	0.969	25.779	-0.124	-0.124	0.000	0.000	0.000
62	A	89	GLY	0	0.064	0.059	23.914	0.019	0.019	0.000	0.000	0.000
63	A	90	ILE	0	-0.058	-0.008	19.547	-0.012	-0.012	0.000	0.000	0.000
64	A	91	PHE	0	0.021	0.016	20.122	0.014	0.014	0.000	0.000	0.000
65	A	92	THR	0	-0.025	-0.015	15.711	-0.021	-0.021	0.000	0.000	0.000
66	A	93	ARG	1	0.858	0.923	15.276	-0.054	-0.054	0.000	0.000	0.000
67	A	94	PRO	0	0.080	0.026	10.840	0.036	0.036	0.000	0.000	0.000
68	A	95	SER	0	0.010	0.009	10.704	0.105	0.105	0.000	0.000	0.000
69	A	96	LYS	1	0.884	0.946	11.770	-0.122	-0.122	0.000	0.000	0.000
70	A	97	MET	0	0.007	0.018	11.126	-0.072	-0.072	0.000	0.000	0.000
71	A	98	THR	0	0.000	0.015	9.406	0.089	0.089	0.000	0.000	0.000
72	A	99	ARG	1	0.831	0.882	4.442	-3.547	-3.443	-0.001	-0.037	-0.066
73	A	100	LYS	1	0.871	0.939	9.756	-0.486	-0.486	0.000	0.000	0.000

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