FMO DATABASE

FMODB ID: 14J7Z

Calculation Name: 4HBO-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HBO

Chain ID: A

ChEMBL ID:

UniProt ID: P08563

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	83
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-493726.862934
FMO2-HF: Nuclear repulsion	461148.589426
FMO2-HF: Total energy	-32578.273508
FMO2-MP2: Total energy	-32672.234533

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:24:ACE )

Summations of interaction energy for fragment #1(A:24:ACE )

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.
-0.008	0.597	-0.006	-0.327	-0.272	-0.001

Interaction energy analysis for fragmet #1(A:24:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.041

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	26	ALA	0	-0.073	-0.026	3.819	1.373	2.074	-0.006	-0.298	-0.396	-0.001
4	A	27	CYM	-1	-0.777	-0.810	6.666	-0.764	-0.764	0.000	0.000	0.000	0.000
5	A	28	VAL	0	-0.011	0.000	10.137	0.134	0.134	0.000	0.000	0.000	0.000
6	A	29	THR	0	-0.137	-0.139	13.162	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	30	SER	0	-0.027	-0.093	16.806	0.013	0.013	0.000	0.000	0.000	0.000
8	A	31	TRP	0	-0.032	-0.002	20.195	0.000	0.000	0.000	0.000	0.000	0.000
9	A	32	LEU	0	-0.035	-0.019	23.776	0.003	0.003	0.000	0.000	0.000	0.000
10	A	33	TRP	0	0.011	0.016	26.421	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	34	SER	0	0.007	-0.002	30.139	0.002	0.002	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-0.889	-0.933	33.398	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	36	GLY	0	-0.016	-0.011	36.929	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	37	GLU	-1	-0.937	-0.979	39.129	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	38	GLY	0	0.073	0.044	39.512	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	39	ALA	0	-0.075	-0.018	35.215	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	40	VAL	0	0.002	0.004	30.425	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	41	PHE	0	0.008	-0.024	27.839	0.001	0.001	0.000	0.000	0.000	0.000
19	A	42	TYR	0	0.009	-0.003	24.371	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	43	ARG	1	0.944	0.970	22.886	0.108	0.108	0.000	0.000	0.000	0.000
21	A	44	VAL	0	0.063	0.039	19.093	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	45	ASP	-1	-0.845	-0.854	15.685	-0.273	-0.273	0.000	0.000	0.000	0.000
23	A	46	LEU	0	-0.059	-0.010	12.499	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	47	HIS	1	0.849	0.827	10.471	0.596	0.596	0.000	0.000	0.000	0.000
25	A	48	PHE	0	-0.032	-0.010	7.164	0.127	0.127	0.000	0.000	0.000	0.000
26	A	49	THR	0	-0.006	-0.013	6.277	-0.524	-0.524	0.000	0.000	0.000	0.000
27	A	50	NME	0	0.037	0.030	4.739	-0.868	-0.964	0.000	-0.029	0.124	0.000
28	A	66	ACE	0	0.012	-0.005	15.355	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	67	MET	0	-0.036	-0.023	15.951	0.003	0.003	0.000	0.000	0.000	0.000
30	A	68	TYR	0	-0.037	-0.021	18.299	0.016	0.016	0.000	0.000	0.000	0.000
31	A	69	ASN	0	0.038	0.001	19.286	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	70	PRO	0	-0.009	0.011	18.801	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	71	CYS	0	0.063	0.015	16.772	0.003	0.003	0.000	0.000	0.000	0.000
34	A	72	GLY	0	-0.030	-0.050	18.278	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	73	PRO	0	-0.055	-0.057	21.518	0.008	0.008	0.000	0.000	0.000	0.000
36	A	74	GLU	-1	-0.860	-0.832	24.412	-0.169	-0.169	0.000	0.000	0.000	0.000
37	A	75	PRO	0	-0.066	-0.045	24.377	0.011	0.011	0.000	0.000	0.000	0.000
38	A	76	PRO	0	0.049	0.023	27.379	0.005	0.005	0.000	0.000	0.000	0.000
39	A	77	ALA	0	0.103	0.038	28.805	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	78	HIS	0	-0.056	-0.034	29.624	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	79	VAL	0	0.010	0.003	26.726	0.003	0.003	0.000	0.000	0.000	0.000
42	A	80	VAL	0	0.052	0.057	24.219	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	81	ARG	1	0.920	0.968	26.102	0.087	0.087	0.000	0.000	0.000	0.000
44	A	82	ALA	0	-0.065	-0.046	27.108	0.010	0.010	0.000	0.000	0.000	0.000
45	A	83	TYR	0	0.116	0.116	18.784	0.017	0.017	0.000	0.000	0.000	0.000
46	A	84	ASN	0	0.038	0.019	22.527	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	85	GLN	0	-0.049	-0.019	24.144	0.010	0.010	0.000	0.000	0.000	0.000
48	A	86	PRO	0	0.074	0.038	26.029	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	87	ALA	0	-0.011	0.008	27.022	0.008	0.008	0.000	0.000	0.000	0.000
50	A	88	GLY	0	-0.011	-0.013	28.315	0.002	0.002	0.000	0.000	0.000	0.000
51	A	89	ASP	-1	-0.883	-0.921	29.440	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	90	VAL	0	0.002	-0.010	26.822	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	91	ARG	1	0.835	0.915	30.088	0.042	0.042	0.000	0.000	0.000	0.000
54	A	92	GLY	0	0.042	0.017	30.086	0.002	0.002	0.000	0.000	0.000	0.000
55	A	93	VAL	0	0.000	-0.002	26.011	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	94	TRP	0	-0.034	-0.001	26.774	0.007	0.007	0.000	0.000	0.000	0.000
57	A	95	GLY	0	0.015	0.006	24.640	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	96	LYS	1	0.908	0.939	24.139	0.011	0.011	0.000	0.000	0.000	0.000
59	A	97	GLY	0	0.056	0.005	22.261	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	98	GLU	-1	-0.968	-0.998	17.973	0.055	0.055	0.000	0.000	0.000	0.000
61	A	99	ARG	0	0.044	0.074	14.137	0.006	0.006	0.000	0.000	0.000	0.000
62	A	100	THR	0	-0.045	-0.043	19.801	0.003	0.003	0.000	0.000	0.000	0.000
63	A	101	TYR	0	-0.024	-0.013	18.865	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	102	ALA	0	0.011	0.013	22.831	0.009	0.009	0.000	0.000	0.000	0.000
65	A	103	GLU	-1	-0.927	-0.962	24.948	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	104	GLN	0	0.003	-0.011	24.765	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	105	ASP	-1	-0.865	-0.933	29.284	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	106	PHE	0	0.000	-0.007	28.314	0.002	0.002	0.000	0.000	0.000	0.000
69	A	107	ARG	1	0.913	0.959	33.281	0.045	0.045	0.000	0.000	0.000	0.000
70	A	108	VAL	0	0.037	0.032	31.786	0.000	0.000	0.000	0.000	0.000	0.000
71	A	109	GLY	0	-0.010	-0.013	35.040	0.000	0.000	0.000	0.000	0.000	0.000
72	A	110	GLY	0	0.008	-0.007	38.103	0.004	0.004	0.000	0.000	0.000	0.000
73	A	111	THR	0	-0.052	-0.013	35.137	0.002	0.002	0.000	0.000	0.000	0.000
74	A	112	ARG	1	0.899	0.922	35.454	0.043	0.043	0.000	0.000	0.000	0.000
75	A	113	TRP	0	0.024	0.028	30.051	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	114	HIS	1	0.882	0.928	30.263	0.063	0.063	0.000	0.000	0.000	0.000
77	A	115	ARG	1	0.823	0.907	23.661	0.096	0.096	0.000	0.000	0.000	0.000
78	A	116	LEU	0	0.028	0.023	23.789	0.005	0.005	0.000	0.000	0.000	0.000
79	A	117	LEU	0	0.020	-0.006	19.864	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	118	ARG	0	-0.006	0.002	15.721	0.025	0.025	0.000	0.000	0.000	0.000
81	A	119	MET	0	-0.025	-0.026	18.318	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	120	PRO	0	-0.014	0.029	15.363	0.009	0.009	0.000	0.000	0.000	0.000
83	A	121	NME	0	0.007	0.014	18.281	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ACE )