FMO DATABASE

FMODB ID: 946Y2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-443711.067902
FMO2-HF: Nuclear repulsion	415536.722916
FMO2-HF: Total energy	-28174.344986
FMO2-MP2: Total energy	-28257.140887

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.
-0.328	1.037	-0.016	-0.609	-0.74	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 : -0.001

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	-0.838	-0.901	3.799	1.935	3.257	-0.015	-0.600	-0.707
4	A	31	PHE	0	-0.046	-0.021	6.310	0.403	0.403	0.000	0.000	0.000
5	A	32	ARG	1	0.962	0.988	8.828	-0.164	-0.164	0.000	0.000	0.000
6	A	33	VAL	0	0.033	0.000	11.992	0.066	0.066	0.000	0.000	0.000
7	A	34	GLY	0	0.024	0.011	15.584	-0.009	-0.009	0.000	0.000	0.000
8	A	35	GLU	-1	-0.824	-0.895	9.635	1.007	1.007	0.000	0.000	0.000
9	A	36	ARG	1	0.762	0.862	13.676	-0.365	-0.365	0.000	0.000	0.000
10	A	37	VAL	0	-0.028	-0.024	11.186	0.149	0.149	0.000	0.000	0.000
11	A	38	TRP	0	0.037	-0.004	13.230	-0.151	-0.151	0.000	0.000	0.000
12	A	39	VAL	0	0.035	0.018	14.280	0.045	0.045	0.000	0.000	0.000
13	A	40	ASN	0	0.034	0.001	15.686	0.020	0.020	0.000	0.000	0.000
14	A	41	GLY	0	0.016	0.010	17.669	-0.027	-0.027	0.000	0.000	0.000
15	A	42	ASN	0	0.008	0.015	17.488	0.027	0.027	0.000	0.000	0.000
16	A	43	LYS	1	0.923	0.967	18.602	-0.214	-0.214	0.000	0.000	0.000
17	A	44	PRO	0	0.011	0.015	17.921	0.032	0.032	0.000	0.000	0.000
18	A	45	GLY	0	0.072	0.036	17.561	-0.045	-0.045	0.000	0.000	0.000
19	A	46	PHE	0	-0.012	-0.007	16.780	0.065	0.065	0.000	0.000	0.000
20	A	47	ILE	0	-0.036	-0.008	11.894	-0.041	-0.041	0.000	0.000	0.000
21	A	48	GLN	0	0.005	-0.004	16.414	-0.010	-0.010	0.000	0.000	0.000
22	A	49	PHE	0	-0.007	-0.004	18.101	-0.025	-0.025	0.000	0.000	0.000
23	A	50	LEU	0	0.001	0.001	12.409	0.044	0.044	0.000	0.000	0.000
24	A	51	GLY	0	0.047	0.038	16.172	-0.030	-0.030	0.000	0.000	0.000
25	A	52	GLU	-1	-0.951	-0.972	17.483	-0.031	-0.031	0.000	0.000	0.000
26	A	53	THR	0	-0.058	-0.039	20.317	0.004	0.004	0.000	0.000	0.000
27	A	54	GLN	0	0.052	0.009	23.309	-0.006	-0.006	0.000	0.000	0.000
28	A	55	PHE	0	-0.019	0.003	22.317	-0.003	-0.003	0.000	0.000	0.000
29	A	56	ALA	0	0.000	-0.003	23.349	0.001	0.001	0.000	0.000	0.000
30	A	57	PRO	0	0.074	0.049	22.585	-0.001	-0.001	0.000	0.000	0.000
31	A	58	GLY	0	0.032	0.029	18.699	0.013	0.013	0.000	0.000	0.000
32	A	59	GLN	0	0.042	0.017	13.904	0.021	0.021	0.000	0.000	0.000
33	A	60	TRP	0	-0.066	-0.031	16.360	0.033	0.033	0.000	0.000	0.000
34	A	61	ALA	0	0.038	0.016	14.139	-0.001	-0.001	0.000	0.000	0.000
35	A	62	GLY	0	-0.012	-0.006	16.239	-0.008	-0.008	0.000	0.000	0.000
36	A	63	ILE	0	-0.043	-0.032	15.686	0.022	0.022	0.000	0.000	0.000
37	A	64	VAL	0	0.039	0.019	19.271	-0.024	-0.024	0.000	0.000	0.000
38	A	65	LEU	0	-0.036	-0.047	20.259	0.027	0.027	0.000	0.000	0.000
39	A	66	ASP	-1	-0.749	-0.846	22.005	0.235	0.235	0.000	0.000	0.000
40	A	67	GLU	-1	-0.912	-0.960	24.020	0.128	0.128	0.000	0.000	0.000
41	A	68	PRO	0	-0.049	-0.013	26.300	0.005	0.005	0.000	0.000	0.000
42	A	69	ILE	0	-0.030	-0.029	24.094	-0.007	-0.007	0.000	0.000	0.000
43	A	70	GLY	0	-0.028	-0.026	25.622	0.005	0.005	0.000	0.000	0.000
44	A	71	LYS	1	0.906	0.922	26.158	-0.109	-0.109	0.000	0.000	0.000
45	A	72	ASN	0	-0.005	0.008	25.040	-0.006	-0.006	0.000	0.000	0.000
46	A	73	ASP	-1	-0.729	-0.829	27.868	0.075	0.075	0.000	0.000	0.000
47	A	74	GLY	0	0.055	0.020	25.428	-0.001	-0.001	0.000	0.000	0.000
48	A	75	SER	0	-0.070	-0.062	26.410	-0.007	-0.007	0.000	0.000	0.000
49	A	76	VAL	0	-0.010	-0.016	26.071	0.004	0.004	0.000	0.000	0.000
50	A	77	ALA	0	-0.004	-0.005	29.258	-0.005	-0.005	0.000	0.000	0.000
51	A	78	GLY	0	0.031	0.019	32.609	-0.004	-0.004	0.000	0.000	0.000
52	A	79	VAL	0	-0.017	0.011	28.387	-0.002	-0.002	0.000	0.000	0.000
53	A	80	ARG	1	0.824	0.889	28.004	-0.053	-0.053	0.000	0.000	0.000
54	A	81	TYR	0	-0.027	0.001	23.132	-0.007	-0.007	0.000	0.000	0.000
55	A	82	PHE	0	-0.002	0.003	22.363	0.003	0.003	0.000	0.000	0.000
56	A	83	GLN	0	-0.011	-0.007	24.987	-0.010	-0.010	0.000	0.000	0.000
57	A	84	CYS	0	-0.065	-0.008	25.665	0.012	0.012	0.000	0.000	0.000
58	A	85	GLU	-1	-0.772	-0.874	27.822	0.101	0.101	0.000	0.000	0.000
59	A	86	PRO	0	0.052	0.002	29.064	0.006	0.006	0.000	0.000	0.000
60	A	87	LEU	0	0.021	0.022	29.786	-0.001	-0.001	0.000	0.000	0.000
61	A	88	LYS	1	0.842	0.926	25.770	-0.120	-0.120	0.000	0.000	0.000
62	A	89	GLY	0	0.057	0.055	23.924	0.019	0.019	0.000	0.000	0.000
63	A	90	ILE	0	-0.061	-0.012	20.064	-0.011	-0.011	0.000	0.000	0.000
64	A	91	PHE	0	0.023	0.016	20.127	0.014	0.014	0.000	0.000	0.000
65	A	92	THR	0	-0.026	-0.016	15.709	-0.019	-0.019	0.000	0.000	0.000
66	A	93	ARG	1	0.856	0.913	15.187	-0.059	-0.059	0.000	0.000	0.000
67	A	94	PRO	0	0.074	0.023	10.839	0.033	0.033	0.000	0.000	0.000
68	A	95	SER	0	0.013	0.010	10.708	0.104	0.104	0.000	0.000	0.000
69	A	96	LYS	1	0.878	0.945	11.773	-0.125	-0.125	0.000	0.000	0.000
70	A	97	MET	0	-0.004	0.013	11.020	-0.074	-0.074	0.000	0.000	0.000
71	A	98	THR	0	-0.002	0.010	9.400	0.085	0.085	0.000	0.000	0.000
72	A	99	ARG	1	0.820	0.867	4.843	-2.822	-2.779	-0.001	-0.009	-0.033
73	A	100	LYS	1	0.844	0.931	9.745	-0.474	-0.474	0.000	0.000	0.000

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