FMO DATABASE

FMODB ID: 853YY

Calculation Name: 2HKN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HKN

Chain ID: A

ChEMBL ID:

UniProt ID: Q14203

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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-430418.840375
FMO2-HF: Nuclear repulsion	399587.624454
FMO2-HF: Total energy	-30831.215921
FMO2-MP2: Total energy	-30921.522143

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:16:SER)

Summations of interaction energy for fragment #1(A:16:SER)

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.
-0.224	1.72	-0.028	-1.021	-0.895	0

Interaction energy analysis for fragmet #1(A:16:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.021

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	18	MET	0	0.009	0.002	3.843	-0.603	1.341	-0.028	-1.021	-0.895
4	A	19	SER	0	-0.050	-0.044	6.692	-0.122	-0.122	0.000	0.000	0.000
5	A	20	ALA	0	0.052	0.048	7.950	0.240	0.240	0.000	0.000	0.000
6	A	21	GLU	-1	-0.955	-0.974	11.037	0.604	0.604	0.000	0.000	0.000
7	A	22	ALA	0	0.050	0.030	14.280	-0.060	-0.060	0.000	0.000	0.000
8	A	23	SER	0	-0.032	-0.014	18.047	-0.032	-0.032	0.000	0.000	0.000
9	A	24	ALA	0	0.039	0.004	21.315	-0.002	-0.002	0.000	0.000	0.000
10	A	25	ARG	1	0.931	0.990	24.867	-0.095	-0.095	0.000	0.000	0.000
11	A	26	PRO	0	0.015	0.008	23.898	-0.011	-0.011	0.000	0.000	0.000
12	A	27	LEU	0	-0.007	-0.014	21.143	-0.013	-0.013	0.000	0.000	0.000
13	A	28	ARG	1	0.969	0.977	18.692	-0.087	-0.087	0.000	0.000	0.000
14	A	29	VAL	0	0.094	0.053	12.675	-0.044	-0.044	0.000	0.000	0.000
15	A	30	GLY	0	0.011	0.007	14.467	-0.017	-0.017	0.000	0.000	0.000
16	A	31	SER	0	-0.085	-0.043	15.174	-0.065	-0.065	0.000	0.000	0.000
17	A	32	ARG	1	0.955	0.975	17.748	0.090	0.090	0.000	0.000	0.000
18	A	33	VAL	0	-0.027	-0.024	20.131	0.011	0.011	0.000	0.000	0.000
19	A	34	GLU	-1	-0.917	-0.947	22.545	-0.023	-0.023	0.000	0.000	0.000
20	A	35	VAL	0	-0.020	-0.012	21.716	0.015	0.015	0.000	0.000	0.000
21	A	36	ILE	0	-0.006	0.006	24.990	-0.012	-0.012	0.000	0.000	0.000
22	A	37	GLY	0	0.013	0.004	27.782	0.011	0.011	0.000	0.000	0.000
23	A	38	LYS	1	0.845	0.918	28.487	-0.044	-0.044	0.000	0.000	0.000
24	A	39	GLY	0	0.030	0.019	31.335	-0.007	-0.007	0.000	0.000	0.000
25	A	40	HIS	0	-0.042	-0.038	32.005	0.005	0.005	0.000	0.000	0.000
26	A	41	ARG	1	0.935	0.987	37.110	-0.040	-0.040	0.000	0.000	0.000
27	A	42	GLY	0	0.092	0.042	40.861	-0.002	-0.002	0.000	0.000	0.000
28	A	43	THR	0	-0.049	-0.005	43.341	0.002	0.002	0.000	0.000	0.000
29	A	44	VAL	0	-0.036	-0.027	46.235	-0.002	-0.002	0.000	0.000	0.000
30	A	45	ALA	0	0.024	0.014	47.373	0.000	0.000	0.000	0.000	0.000
31	A	46	TYR	0	-0.038	-0.031	48.055	-0.001	-0.001	0.000	0.000	0.000
32	A	47	VAL	0	-0.007	-0.010	48.083	0.001	0.001	0.000	0.000	0.000
33	A	48	GLY	0	0.009	0.012	48.902	0.000	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.022	0.011	48.643	-0.001	-0.001	0.000	0.000	0.000
35	A	50	THR	0	-0.021	-0.006	44.963	0.001	0.001	0.000	0.000	0.000
36	A	51	LEU	0	0.034	0.001	47.921	-0.001	-0.001	0.000	0.000	0.000
37	A	52	PHE	0	-0.003	0.017	41.874	-0.002	-0.002	0.000	0.000	0.000
38	A	53	ALA	0	0.009	0.002	41.824	-0.003	-0.003	0.000	0.000	0.000
39	A	54	THR	0	0.051	0.038	43.974	0.003	0.003	0.000	0.000	0.000
40	A	55	GLY	0	0.029	0.023	44.995	0.001	0.001	0.000	0.000	0.000
41	A	56	LYS	1	0.896	0.944	46.809	0.000	0.000	0.000	0.000	0.000
42	A	57	TRP	0	-0.032	-0.009	39.324	0.001	0.001	0.000	0.000	0.000
43	A	58	VAL	0	0.009	-0.005	43.729	0.001	0.001	0.000	0.000	0.000
44	A	59	GLY	0	0.009	0.011	43.313	-0.001	-0.001	0.000	0.000	0.000
45	A	60	VAL	0	-0.042	-0.035	41.931	0.002	0.002	0.000	0.000	0.000
46	A	61	ILE	0	0.052	0.020	42.851	-0.002	-0.002	0.000	0.000	0.000
47	A	62	LEU	0	-0.024	-0.016	37.261	0.003	0.003	0.000	0.000	0.000
48	A	63	ASP	-1	-0.837	-0.936	41.107	0.020	0.020	0.000	0.000	0.000
49	A	64	GLU	-1	-0.875	-0.937	35.445	0.034	0.034	0.000	0.000	0.000
50	A	65	ALA	0	0.030	0.035	37.453	-0.002	-0.002	0.000	0.000	0.000
51	A	66	LYS	1	0.874	0.926	31.526	-0.028	-0.028	0.000	0.000	0.000
52	A	67	GLY	0	-0.002	0.002	34.672	0.000	0.000	0.000	0.000	0.000
53	A	68	LYS	1	0.860	0.917	32.265	0.025	0.025	0.000	0.000	0.000
54	A	69	ASN	0	-0.009	-0.010	37.023	-0.001	-0.001	0.000	0.000	0.000
55	A	70	ASP	-1	-0.751	-0.876	40.645	-0.016	-0.016	0.000	0.000	0.000
56	A	71	GLY	0	0.037	0.007	43.833	0.001	0.001	0.000	0.000	0.000
57	A	72	THR	0	-0.050	-0.031	45.324	0.000	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.040	-0.025	41.596	-0.001	-0.001	0.000	0.000	0.000
59	A	74	GLN	0	-0.036	-0.033	41.205	0.001	0.001	0.000	0.000	0.000
60	A	75	GLY	0	0.047	0.031	44.223	0.000	0.000	0.000	0.000	0.000
61	A	76	ARG	1	0.923	0.975	47.474	0.024	0.024	0.000	0.000	0.000
62	A	77	LYS	1	0.958	0.982	47.914	0.013	0.013	0.000	0.000	0.000
63	A	78	TYR	0	-0.035	-0.020	46.520	0.000	0.000	0.000	0.000	0.000
64	A	79	PHE	0	0.011	0.015	43.866	0.002	0.002	0.000	0.000	0.000
65	A	80	THR	0	-0.049	-0.030	48.772	-0.002	-0.002	0.000	0.000	0.000
66	A	81	CYS	0	-0.021	0.013	44.232	0.002	0.002	0.000	0.000	0.000
67	A	82	ASP	-1	-0.847	-0.906	44.420	-0.004	-0.004	0.000	0.000	0.000
68	A	83	GLU	-1	-0.897	-0.967	40.898	-0.021	-0.021	0.000	0.000	0.000
69	A	84	GLY	0	0.015	0.011	38.329	0.002	0.002	0.000	0.000	0.000
70	A	85	HIS	0	-0.040	-0.017	38.323	0.002	0.002	0.000	0.000	0.000
71	A	86	GLY	0	0.029	0.031	40.939	0.002	0.002	0.000	0.000	0.000
72	A	87	ILE	0	-0.037	-0.024	35.703	-0.003	-0.003	0.000	0.000	0.000
73	A	88	PHE	0	0.011	0.011	39.671	0.002	0.002	0.000	0.000	0.000
74	A	89	VAL	0	0.005	0.004	37.651	-0.002	-0.002	0.000	0.000	0.000
75	A	90	ARG	1	0.872	0.923	39.636	0.018	0.018	0.000	0.000	0.000
76	A	91	GLN	0	0.103	0.035	41.165	0.000	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.001	-0.004	39.414	0.001	0.001	0.000	0.000	0.000
78	A	93	GLN	0	-0.036	-0.012	34.807	0.001	0.001	0.000	0.000	0.000
79	A	94	ILE	0	-0.024	0.000	38.749	0.002	0.002	0.000	0.000	0.000
80	A	95	GLN	0	0.012	0.010	40.533	0.002	0.002	0.000	0.000	0.000
81	A	96	VAL	0	-0.024	-0.011	42.858	0.000	0.000	0.000	0.000	0.000
82	A	97	PHE	0	0.053	0.027	42.063	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:SER)