FMO DATABASE

FMODB ID: N95YQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-430477.587434
FMO2-HF: Nuclear repulsion	399646.070704
FMO2-HF: Total energy	-30831.516729
FMO2-MP2: Total energy	-30921.819754

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.
0.281	1.788	-0.017	-0.752	-0.738	0.002

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 : 0.009 / 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

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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	18	MET	0	-0.009	-0.003	3.891	0.218	1.725	-0.017	-0.752	-0.738	0.002
4	A	19	SER	0	-0.043	-0.039	6.530	-0.334	-0.334	0.000	0.000	0.000	0.000
5	A	20	ALA	0	0.033	0.029	7.847	0.265	0.265	0.000	0.000	0.000	0.000
6	A	21	GLU	-1	-0.942	-0.967	11.251	0.563	0.563	0.000	0.000	0.000	0.000
7	A	22	ALA	0	0.040	0.026	14.463	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	23	SER	0	-0.021	-0.013	18.141	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	24	ALA	0	0.034	0.014	21.170	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	25	ARG	1	0.943	0.994	24.705	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	26	PRO	0	0.036	0.019	23.689	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	27	LEU	0	-0.012	-0.016	21.104	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	28	ARG	1	0.929	0.954	18.664	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	29	VAL	0	0.117	0.065	12.423	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	30	GLY	0	0.004	0.008	14.351	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	31	SER	0	-0.073	-0.044	15.085	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	32	ARG	1	0.928	0.962	18.233	0.015	0.015	0.000	0.000	0.000	0.000
18	A	33	VAL	0	-0.020	-0.012	19.589	0.006	0.006	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.889	-0.941	22.139	0.015	0.015	0.000	0.000	0.000	0.000
20	A	35	VAL	0	-0.044	-0.030	21.365	0.014	0.014	0.000	0.000	0.000	0.000
21	A	36	ILE	0	-0.008	0.005	24.742	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	37	GLY	0	0.033	0.024	27.430	0.011	0.011	0.000	0.000	0.000	0.000
23	A	38	LYS	1	0.814	0.889	28.206	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	39	GLY	0	0.033	0.017	31.166	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	40	HIS	0	-0.035	-0.034	31.643	0.005	0.005	0.000	0.000	0.000	0.000
26	A	41	ARG	1	0.933	0.986	36.801	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	42	GLY	0	0.080	0.037	40.478	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	43	THR	0	-0.038	0.005	43.061	0.001	0.001	0.000	0.000	0.000	0.000
29	A	44	VAL	0	-0.041	-0.028	45.725	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	45	ALA	0	0.017	0.005	47.266	0.000	0.000	0.000	0.000	0.000	0.000
31	A	46	TYR	0	-0.028	-0.024	47.718	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	47	VAL	0	-0.006	-0.012	47.891	0.001	0.001	0.000	0.000	0.000	0.000
33	A	48	GLY	0	0.022	0.023	48.785	0.000	0.000	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.019	0.015	48.370	0.000	0.000	0.000	0.000	0.000	0.000
35	A	50	THR	0	-0.028	-0.012	44.531	0.000	0.000	0.000	0.000	0.000	0.000
36	A	51	LEU	0	0.020	0.001	47.577	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	52	PHE	0	0.007	0.021	41.487	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	53	ALA	0	0.026	0.007	41.195	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	54	THR	0	0.045	0.042	43.345	0.003	0.003	0.000	0.000	0.000	0.000
40	A	55	GLY	0	0.041	0.028	44.531	0.001	0.001	0.000	0.000	0.000	0.000
41	A	56	LYS	1	0.896	0.942	46.846	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	57	TRP	0	-0.050	-0.019	39.086	0.001	0.001	0.000	0.000	0.000	0.000
43	A	58	VAL	0	-0.002	-0.009	43.675	0.000	0.000	0.000	0.000	0.000	0.000
44	A	59	GLY	0	0.007	0.012	43.189	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	60	VAL	0	-0.026	-0.029	41.827	0.001	0.001	0.000	0.000	0.000	0.000
46	A	61	ILE	0	0.070	0.035	42.716	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	62	LEU	0	-0.012	-0.019	37.170	0.002	0.002	0.000	0.000	0.000	0.000
48	A	63	ASP	-1	-0.851	-0.936	40.791	0.033	0.033	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.875	-0.926	35.278	0.054	0.054	0.000	0.000	0.000	0.000
50	A	65	ALA	0	0.037	0.025	37.078	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	66	LYS	1	0.875	0.938	31.634	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	67	GLY	0	-0.014	0.005	34.254	0.000	0.000	0.000	0.000	0.000	0.000
53	A	68	LYS	1	0.859	0.907	32.052	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	69	ASN	0	0.005	0.008	36.977	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.678	-0.803	40.629	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	GLY	0	0.057	0.025	43.804	0.001	0.001	0.000	0.000	0.000	0.000
57	A	72	THR	0	-0.059	-0.062	45.006	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.036	-0.028	41.346	0.000	0.000	0.000	0.000	0.000	0.000
59	A	74	GLN	0	-0.019	-0.025	40.985	0.001	0.001	0.000	0.000	0.000	0.000
60	A	75	GLY	0	0.054	0.039	44.084	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	76	ARG	1	0.908	0.965	47.249	0.012	0.012	0.000	0.000	0.000	0.000
62	A	77	LYS	1	0.855	0.929	47.659	0.003	0.003	0.000	0.000	0.000	0.000
63	A	78	TYR	0	-0.028	-0.020	46.395	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	79	PHE	0	0.020	0.025	43.488	0.001	0.001	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.056	-0.046	48.352	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	81	CYS	0	-0.064	-0.011	44.124	0.002	0.002	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.818	-0.899	43.994	0.010	0.010	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.909	-0.965	40.793	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	84	GLY	0	-0.002	0.004	38.134	0.002	0.002	0.000	0.000	0.000	0.000
70	A	85	HIS	0	-0.026	-0.023	38.179	0.003	0.003	0.000	0.000	0.000	0.000
71	A	86	GLY	0	0.035	0.034	40.807	0.002	0.002	0.000	0.000	0.000	0.000
72	A	87	ILE	0	-0.034	-0.021	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	88	PHE	0	0.013	-0.003	39.193	0.000	0.000	0.000	0.000	0.000	0.000
74	A	89	VAL	0	0.006	0.012	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	90	ARG	1	0.879	0.917	39.374	0.003	0.003	0.000	0.000	0.000	0.000
76	A	91	GLN	0	0.088	0.030	40.931	0.000	0.000	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.008	-0.006	39.239	0.001	0.001	0.000	0.000	0.000	0.000
78	A	93	GLN	0	-0.028	-0.007	35.006	0.001	0.001	0.000	0.000	0.000	0.000
79	A	94	ILE	0	-0.024	-0.002	38.632	0.002	0.002	0.000	0.000	0.000	0.000
80	A	95	GLN	0	0.013	0.006	40.232	0.002	0.002	0.000	0.000	0.000	0.000
81	A	96	VAL	0	-0.021	-0.006	42.673	0.001	0.001	0.000	0.000	0.000	0.000
82	A	97	PHE	0	0.054	0.026	41.773	0.002	0.002	0.000	0.000	0.000	0.000

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