FMO DATABASE

FMODB ID: G6931

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

Total energy (hartree)

FMO2-HF: Electronic energy	-429195.619606
FMO2-HF: Nuclear repulsion	398364.793753
FMO2-HF: Total energy	-30830.825853
FMO2-MP2: Total energy	-30921.099997

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.
0.248	2.062	-0.029	-0.936	-0.849	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 : -0.022 / q_NPA : -0.028

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	0.013	0.002	3.843	-0.343	1.471	-0.029	-0.936	-0.849
4	A	19	SER	0	-0.055	-0.031	6.824	-0.025	-0.025	0.000	0.000	0.000
5	A	20	ALA	0	0.034	0.039	7.957	0.232	0.232	0.000	0.000	0.000
6	A	21	GLU	-1	-0.954	-0.990	10.995	0.565	0.565	0.000	0.000	0.000
7	A	22	ALA	0	0.045	0.024	14.301	-0.060	-0.060	0.000	0.000	0.000
8	A	23	SER	0	-0.041	-0.014	17.973	-0.034	-0.034	0.000	0.000	0.000
9	A	24	ALA	0	0.057	0.022	21.241	0.000	0.000	0.000	0.000	0.000
10	A	25	ARG	1	0.937	0.988	24.802	-0.064	-0.064	0.000	0.000	0.000
11	A	26	PRO	0	0.013	0.009	23.907	-0.009	-0.009	0.000	0.000	0.000
12	A	27	LEU	0	-0.024	-0.023	21.201	-0.017	-0.017	0.000	0.000	0.000
13	A	28	ARG	1	0.969	0.975	18.629	-0.026	-0.026	0.000	0.000	0.000
14	A	29	VAL	0	0.086	0.038	12.669	-0.039	-0.039	0.000	0.000	0.000
15	A	30	GLY	0	0.008	0.003	14.467	-0.025	-0.025	0.000	0.000	0.000
16	A	31	SER	0	-0.067	-0.021	15.174	-0.058	-0.058	0.000	0.000	0.000
17	A	32	ARG	1	0.955	0.975	17.812	0.160	0.160	0.000	0.000	0.000
18	A	33	VAL	0	-0.014	-0.015	20.366	0.016	0.016	0.000	0.000	0.000
19	A	34	GLU	-1	-0.918	-0.949	22.685	-0.063	-0.063	0.000	0.000	0.000
20	A	35	VAL	0	-0.030	-0.018	21.846	0.015	0.015	0.000	0.000	0.000
21	A	36	ILE	0	0.005	0.012	25.142	-0.010	-0.010	0.000	0.000	0.000
22	A	37	GLY	0	0.011	0.002	27.941	0.011	0.011	0.000	0.000	0.000
23	A	38	LYS	1	0.948	0.974	28.646	-0.047	-0.047	0.000	0.000	0.000
24	A	39	GLY	0	0.012	0.014	31.497	-0.007	-0.007	0.000	0.000	0.000
25	A	40	HIS	0	-0.019	-0.022	32.280	0.006	0.006	0.000	0.000	0.000
26	A	41	ARG	1	0.912	0.970	37.296	-0.032	-0.032	0.000	0.000	0.000
27	A	42	GLY	0	0.096	0.044	41.047	-0.002	-0.002	0.000	0.000	0.000
28	A	43	THR	0	-0.041	0.000	43.527	0.002	0.002	0.000	0.000	0.000
29	A	44	VAL	0	-0.039	-0.028	46.437	-0.002	-0.002	0.000	0.000	0.000
30	A	45	ALA	0	0.027	0.015	47.552	0.001	0.001	0.000	0.000	0.000
31	A	46	TYR	0	-0.049	-0.058	48.139	-0.001	-0.001	0.000	0.000	0.000
32	A	47	VAL	0	-0.002	-0.006	48.259	0.000	0.000	0.000	0.000	0.000
33	A	48	GLY	0	0.007	0.011	49.071	0.000	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.028	0.016	48.808	-0.001	-0.001	0.000	0.000	0.000
35	A	50	THR	0	-0.016	0.019	45.110	0.001	0.001	0.000	0.000	0.000
36	A	51	LEU	0	0.040	-0.006	48.074	-0.001	-0.001	0.000	0.000	0.000
37	A	52	PHE	0	-0.019	0.008	41.778	-0.002	-0.002	0.000	0.000	0.000
38	A	53	ALA	0	0.012	0.000	41.970	-0.004	-0.004	0.000	0.000	0.000
39	A	54	THR	0	0.053	0.043	44.124	0.003	0.003	0.000	0.000	0.000
40	A	55	GLY	0	0.025	0.013	45.148	0.000	0.000	0.000	0.000	0.000
41	A	56	LYS	1	0.930	0.970	46.992	0.011	0.011	0.000	0.000	0.000
42	A	57	TRP	0	-0.038	-0.010	39.446	0.000	0.000	0.000	0.000	0.000
43	A	58	VAL	0	-0.002	-0.011	43.936	0.002	0.002	0.000	0.000	0.000
44	A	59	GLY	0	0.006	0.012	43.488	-0.002	-0.002	0.000	0.000	0.000
45	A	60	VAL	0	-0.037	-0.029	42.085	0.002	0.002	0.000	0.000	0.000
46	A	61	ILE	0	0.051	0.019	43.031	-0.003	-0.003	0.000	0.000	0.000
47	A	62	LEU	0	-0.030	-0.022	37.365	0.003	0.003	0.000	0.000	0.000
48	A	63	ASP	-1	-0.838	-0.929	41.311	0.013	0.013	0.000	0.000	0.000
49	A	64	GLU	-1	-0.967	-0.985	36.026	0.025	0.025	0.000	0.000	0.000
50	A	65	ALA	0	0.026	0.032	37.565	-0.002	-0.002	0.000	0.000	0.000
51	A	66	LYS	1	0.880	0.925	31.725	-0.015	-0.015	0.000	0.000	0.000
52	A	67	GLY	0	-0.002	0.001	34.854	-0.001	-0.001	0.000	0.000	0.000
53	A	68	LYS	1	0.864	0.916	32.779	0.040	0.040	0.000	0.000	0.000
54	A	69	ASN	0	-0.017	-0.005	37.196	-0.001	-0.001	0.000	0.000	0.000
55	A	70	ASP	-1	-0.777	-0.893	40.816	-0.023	-0.023	0.000	0.000	0.000
56	A	71	GLY	0	0.037	0.003	44.008	0.002	0.002	0.000	0.000	0.000
57	A	72	THR	0	-0.013	-0.013	45.528	0.000	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.033	-0.022	41.792	-0.002	-0.002	0.000	0.000	0.000
59	A	74	GLN	0	-0.045	-0.035	40.863	0.000	0.000	0.000	0.000	0.000
60	A	75	GLY	0	0.045	0.030	44.376	0.000	0.000	0.000	0.000	0.000
61	A	76	ARG	1	0.931	0.978	47.631	0.032	0.032	0.000	0.000	0.000
62	A	77	LYS	1	0.986	1.005	48.078	0.019	0.019	0.000	0.000	0.000
63	A	78	TYR	0	-0.032	-0.012	46.606	0.000	0.000	0.000	0.000	0.000
64	A	79	PHE	0	-0.006	0.003	44.091	0.002	0.002	0.000	0.000	0.000
65	A	80	THR	0	-0.039	-0.025	49.016	-0.002	-0.002	0.000	0.000	0.000
66	A	81	CYS	0	-0.055	-0.008	44.371	0.002	0.002	0.000	0.000	0.000
67	A	82	ASP	-1	-0.835	-0.900	44.683	-0.009	-0.009	0.000	0.000	0.000
68	A	83	GLU	-1	-0.902	-0.975	41.050	-0.028	-0.028	0.000	0.000	0.000
69	A	84	GLY	0	0.006	0.011	38.506	0.002	0.002	0.000	0.000	0.000
70	A	85	HIS	0	-0.040	-0.019	38.503	0.002	0.002	0.000	0.000	0.000
71	A	86	GLY	0	0.030	0.030	41.120	0.002	0.002	0.000	0.000	0.000
72	A	87	ILE	0	-0.037	-0.022	35.866	-0.004	-0.004	0.000	0.000	0.000
73	A	88	PHE	0	0.005	0.007	39.828	0.002	0.002	0.000	0.000	0.000
74	A	89	VAL	0	0.004	0.004	37.771	-0.003	-0.003	0.000	0.000	0.000
75	A	90	ARG	1	0.879	0.930	39.806	0.033	0.033	0.000	0.000	0.000
76	A	91	GLN	0	0.080	0.010	41.336	0.000	0.000	0.000	0.000	0.000
77	A	92	SER	0	0.006	-0.001	39.286	0.002	0.002	0.000	0.000	0.000
78	A	93	GLN	0	-0.035	-0.008	34.806	0.001	0.001	0.000	0.000	0.000
79	A	94	ILE	0	-0.027	-0.002	38.923	0.002	0.002	0.000	0.000	0.000
80	A	95	GLN	0	0.012	0.009	40.623	0.001	0.001	0.000	0.000	0.000
81	A	96	VAL	0	-0.028	-0.014	43.015	0.000	0.000	0.000	0.000	0.000
82	A	97	PHE	0	0.063	0.031	42.352	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)