FMO DATABASE

FMODB ID: KGV23

Calculation Name: 2HJD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HJD

Chain ID: A

ChEMBL ID:

UniProt ID: Q20HX4

Base Structure: X-ray

Registration Date: 2023-09-23

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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-537213.674028
FMO2-HF: Nuclear repulsion	503146.611805
FMO2-HF: Total energy	-34067.062223
FMO2-MP2: Total energy	-34166.455444

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:12:PHE)

Summations of interaction energy for fragment #1(A:12:PHE)

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.
-27.202	-28.175	31.452	-7.836	-22.64	-0.007

Interaction energy analysis for fragmet #1(A:12:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / 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

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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	14	LEU	0	0.038	0.018	3.345	0.940	2.525	0.005	-0.659	-0.930	0.000
4	A	15	ARG	1	0.915	0.949	2.144	-18.765	-18.811	7.235	-2.610	-4.579	0.023
5	A	16	PRO	0	0.024	0.002	4.117	0.318	0.483	-0.001	-0.004	-0.160	0.000
6	A	17	VAL	0	0.048	0.031	4.888	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	18	ILE	0	-0.004	-0.002	2.146	-0.389	-1.959	6.721	-0.900	-4.250	0.006
8	A	19	GLY	0	-0.053	-0.026	6.031	-0.592	-0.592	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.008	-0.014	9.175	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	21	THR	0	0.006	0.009	7.937	-0.203	-0.203	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.944	0.973	7.667	-1.487	-1.487	0.000	0.000	0.000	0.000
12	A	23	GLY	0	-0.021	-0.008	10.824	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.005	0.020	11.191	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	25	SER	0	0.004	0.009	12.260	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	26	SER	0	0.041	-0.003	11.047	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	27	ALA	0	0.055	0.032	12.099	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.844	-0.913	14.114	-0.177	-0.177	0.000	0.000	0.000	0.000
18	A	29	ILE	0	-0.003	-0.010	7.469	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.842	-0.910	10.301	-0.704	-0.704	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.045	-0.024	11.855	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.035	-0.021	10.881	0.000	0.000	0.000	0.000	0.000	0.000
22	A	33	THR	0	0.016	-0.003	8.897	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.001	-0.002	10.752	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	35	ASN	0	-0.035	-0.029	14.313	0.030	0.030	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.018	0.019	10.890	0.035	0.035	0.000	0.000	0.000	0.000
26	A	37	ILE	0	0.018	0.008	11.591	0.025	0.025	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.907	0.948	13.924	0.445	0.445	0.000	0.000	0.000	0.000
28	A	39	LEU	0	0.022	0.026	14.701	0.034	0.034	0.000	0.000	0.000	0.000
29	A	40	HIS	0	0.039	0.018	13.798	0.023	0.023	0.000	0.000	0.000	0.000
30	A	41	ARG	1	0.922	0.953	15.901	0.537	0.537	0.000	0.000	0.000	0.000
31	A	42	GLN	0	-0.019	-0.009	18.949	0.029	0.029	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.012	0.005	16.021	0.028	0.028	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.020	-0.011	18.237	0.016	0.016	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.892	-0.933	20.737	-0.218	-0.218	0.000	0.000	0.000	0.000
35	A	46	LYS	1	0.906	0.970	23.098	0.214	0.214	0.000	0.000	0.000	0.000
36	A	47	ALA	0	0.021	-0.011	22.100	0.023	0.023	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.883	-0.936	24.132	-0.260	-0.260	0.000	0.000	0.000	0.000
38	A	49	GLN	0	-0.083	-0.056	26.441	0.017	0.017	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.007	-0.018	26.007	0.013	0.013	0.000	0.000	0.000	0.000
40	A	51	PHE	0	0.035	0.020	27.384	0.013	0.013	0.000	0.000	0.000	0.000
41	A	52	GLN	0	-0.026	-0.015	29.362	0.025	0.025	0.000	0.000	0.000	0.000
42	A	53	VAL	0	-0.015	-0.005	32.401	0.010	0.010	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.041	0.015	29.240	0.009	0.009	0.000	0.000	0.000	0.000
44	A	55	PRO	0	0.028	0.014	33.806	0.000	0.000	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.869	-0.940	35.331	-0.110	-0.110	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.894	-0.962	36.340	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	58	ILE	0	0.012	-0.007	31.541	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.736	0.879	31.537	0.134	0.134	0.000	0.000	0.000	0.000
49	A	60	ILE	0	-0.071	-0.026	31.743	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	61	GLY	0	0.026	0.017	32.764	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	62	THR	0	-0.137	-0.057	33.462	0.006	0.006	0.000	0.000	0.000	0.000
52	A	63	ALA	0	-0.018	-0.013	35.515	0.008	0.008	0.000	0.000	0.000	0.000
53	A	64	ALA	0	0.003	0.001	31.333	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	65	GLY	0	0.007	0.011	32.500	0.008	0.008	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.021	0.008	33.412	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.907	-0.972	32.503	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	68	GLN	0	0.041	0.015	31.508	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	69	HIS	0	0.034	0.023	28.345	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.000	-0.012	27.985	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.885	-0.934	26.571	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	72	TYR	0	-0.019	-0.013	24.493	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	73	ILE	0	-0.029	-0.019	23.340	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.945	-0.973	22.182	-0.146	-0.146	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.015	0.017	20.941	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	76	MET	0	-0.022	-0.009	19.885	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	77	ILE	0	-0.041	-0.015	17.505	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.940	-0.968	16.249	-0.310	-0.310	0.000	0.000	0.000	0.000
68	A	79	MET	0	-0.032	-0.005	15.398	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	80	HIS	0	0.031	-0.014	14.014	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	81	ALA	0	-0.008	0.008	11.956	-0.141	-0.141	0.000	0.000	0.000	0.000
71	A	82	GLN	0	0.017	0.017	10.517	-0.152	-0.152	0.000	0.000	0.000	0.000
72	A	83	MET	0	0.017	0.003	10.370	-0.146	-0.146	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.005	0.002	6.731	-0.290	-0.290	0.000	0.000	0.000	0.000
74	A	85	ALA	0	-0.023	-0.001	5.415	-0.726	-0.726	0.000	0.000	0.000	0.000
75	A	86	VAL	0	-0.019	-0.008	6.546	-0.343	-0.343	0.000	0.000	0.000	0.000
76	A	87	ASN	0	0.017	0.004	5.492	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.071	-0.050	2.099	-3.060	-4.346	8.896	-2.933	-4.677	-0.009
78	A	89	LEU	0	0.006	-0.010	2.581	-1.761	-1.338	1.279	0.101	-1.802	-0.015
79	A	90	VAL	0	0.026	0.021	5.283	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	91	GLY	0	-0.015	-0.012	2.277	1.270	0.545	1.767	0.044	-1.086	-0.004
81	A	92	LEU	0	-0.096	-0.047	2.366	-2.056	-1.574	5.504	-1.044	-4.942	-0.007
82	A	93	LEU	0	-0.053	-0.004	3.351	1.021	1.020	0.046	0.169	-0.214	-0.001
83	A	94	GLY	0	-0.005	0.005	5.636	0.387	0.387	0.000	0.000	0.000	0.000
84	A	95	PHE	0	-0.048	-0.038	7.119	0.313	0.313	0.000	0.000	0.000	0.000
85	A	96	ILE	0	0.032	0.022	9.299	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	97	PRO	0	-0.004	0.016	10.634	0.146	0.146	0.000	0.000	0.000	0.000
87	A	98	LYS	1	0.887	0.943	13.606	0.509	0.509	0.000	0.000	0.000	0.000
88	A	99	VAL	0	-0.011	-0.034	15.828	0.004	0.004	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.015	0.010	18.658	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:PHE)