FMO DATABASE

FMODB ID: ZY7JN

Calculation Name: 1HJB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HJB

Chain ID: A

ChEMBL ID:

UniProt ID: P17676

Base Structure: X-ray

Registration Date: 2023-03-13

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-313517.434411
FMO2-HF: Nuclear repulsion	285589.462573
FMO2-HF: Total energy	-27927.971838
FMO2-MP2: Total energy	-28010.443276

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:268:ASP)

Summations of interaction energy for fragment #1(A:268:ASP)

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.
-216.31	-220.515	34.737	-16.377	-14.156	0.153

Interaction energy analysis for fragmet #1(A:268:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.760 / q_NPA : -0.883

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	270	HIS	0	0.022	0.002	2.221	-36.571	-30.543	5.987	-5.653	-6.363	0.064
4	A	271	SER	0	0.029	-0.004	1.647	-42.630	-53.625	28.673	-10.429	-7.249	0.083
5	A	272	ASP	-1	-0.851	-0.935	3.539	29.123	29.732	0.078	-0.266	-0.421	0.006
6	A	273	GLU	-1	-0.769	-0.861	6.759	23.122	23.122	0.000	0.000	0.000	0.000
7	A	274	TYR	0	0.014	0.006	4.569	-4.708	-4.555	-0.001	-0.029	-0.123	0.000
8	A	275	LYS	1	0.833	0.916	5.979	-47.387	-47.387	0.000	0.000	0.000	0.000
9	A	276	ILE	0	0.032	0.019	8.847	-3.432	-3.432	0.000	0.000	0.000	0.000
10	A	277	ARG	1	0.824	0.903	9.010	-28.266	-28.266	0.000	0.000	0.000	0.000
11	A	278	ARG	1	0.818	0.895	9.929	-25.920	-25.920	0.000	0.000	0.000	0.000
12	A	279	GLU	-1	-0.727	-0.833	11.785	17.186	17.186	0.000	0.000	0.000	0.000
13	A	280	ARG	1	0.969	0.985	14.584	-20.201	-20.201	0.000	0.000	0.000	0.000
14	A	281	ASN	0	0.016	0.012	14.443	-0.823	-0.823	0.000	0.000	0.000	0.000
15	A	282	ASN	0	0.005	-0.002	14.629	-0.972	-0.972	0.000	0.000	0.000	0.000
16	A	283	ILE	0	0.022	0.007	17.817	-1.149	-1.149	0.000	0.000	0.000	0.000
17	A	284	ALA	0	-0.014	-0.002	19.469	-0.921	-0.921	0.000	0.000	0.000	0.000
18	A	285	VAL	0	-0.005	-0.009	19.389	-0.842	-0.842	0.000	0.000	0.000	0.000
19	A	286	ARG	1	0.828	0.887	18.164	-17.420	-17.420	0.000	0.000	0.000	0.000
20	A	287	LYS	1	1.011	1.008	23.885	-12.534	-12.534	0.000	0.000	0.000	0.000
21	A	288	SER	0	-0.013	-0.004	24.485	-0.744	-0.744	0.000	0.000	0.000	0.000
22	A	289	ARG	1	0.955	0.968	20.617	-14.980	-14.980	0.000	0.000	0.000	0.000
23	A	290	ASP	-1	-0.810	-0.906	27.301	10.049	10.049	0.000	0.000	0.000	0.000
24	A	291	LYS	1	0.929	0.971	29.368	-10.818	-10.818	0.000	0.000	0.000	0.000
25	A	292	ALA	0	-0.051	-0.003	29.577	-0.363	-0.363	0.000	0.000	0.000	0.000
26	A	293	LYS	1	0.994	1.000	31.470	-9.818	-9.818	0.000	0.000	0.000	0.000
27	A	294	MET	0	0.038	0.016	33.636	-0.390	-0.390	0.000	0.000	0.000	0.000
28	A	295	ARG	1	0.919	0.945	29.977	-10.194	-10.194	0.000	0.000	0.000	0.000
29	A	296	ASN	0	-0.046	-0.009	34.419	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	297	LEU	0	0.030	0.015	37.487	-0.208	-0.208	0.000	0.000	0.000	0.000
31	A	298	GLU	-1	-0.776	-0.878	39.597	7.181	7.181	0.000	0.000	0.000	0.000
32	A	299	THR	0	-0.040	-0.030	39.485	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	300	GLN	0	-0.051	-0.043	39.801	0.006	0.006	0.000	0.000	0.000	0.000
34	A	301	HIS	0	-0.017	-0.007	43.520	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	302	LYS	1	0.806	0.895	44.893	-7.143	-7.143	0.000	0.000	0.000	0.000
36	A	303	VAL	0	0.009	0.011	45.495	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	304	LEU	0	-0.006	0.015	47.834	-0.181	-0.181	0.000	0.000	0.000	0.000
38	A	305	GLU	-1	-0.836	-0.915	49.331	6.480	6.480	0.000	0.000	0.000	0.000
39	A	306	LEU	0	0.014	-0.001	49.122	-0.158	-0.158	0.000	0.000	0.000	0.000
40	A	307	THR	0	-0.051	-0.037	51.645	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	308	ALA	0	0.010	0.007	54.066	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	309	GLU	-1	-0.761	-0.844	55.574	5.386	5.386	0.000	0.000	0.000	0.000
43	A	310	ASN	0	-0.025	-0.016	56.088	-0.136	-0.136	0.000	0.000	0.000	0.000
44	A	311	GLU	-1	-0.877	-0.929	57.997	5.208	5.208	0.000	0.000	0.000	0.000
45	A	312	ARG	1	0.820	0.867	60.230	-5.460	-5.460	0.000	0.000	0.000	0.000
46	A	313	LEU	0	-0.015	-0.010	58.805	-0.129	-0.129	0.000	0.000	0.000	0.000
47	A	314	GLN	0	0.027	0.021	62.118	-0.157	-0.157	0.000	0.000	0.000	0.000
48	A	315	LYS	1	0.881	0.932	63.932	-5.197	-5.197	0.000	0.000	0.000	0.000
49	A	316	LYS	1	0.929	0.977	65.656	-4.854	-4.854	0.000	0.000	0.000	0.000
50	A	317	VAL	0	0.030	0.013	65.271	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	318	GLU	-1	-0.804	-0.875	68.019	4.466	4.466	0.000	0.000	0.000	0.000
52	A	319	GLN	0	-0.050	-0.023	70.089	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	320	LEU	0	0.002	-0.006	69.241	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	321	SER	0	-0.032	-0.019	71.130	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	322	ARG	1	0.829	0.883	71.964	-4.550	-4.550	0.000	0.000	0.000	0.000
56	A	323	GLU	-1	-0.858	-0.901	74.905	4.303	4.303	0.000	0.000	0.000	0.000
57	A	324	LEU	0	0.008	-0.007	74.286	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	325	SER	0	-0.015	-0.008	77.897	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	326	THR	0	-0.043	-0.028	79.822	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	327	LEU	0	0.006	-0.001	79.583	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	328	ARG	1	0.957	0.971	78.361	-4.158	-4.158	0.000	0.000	0.000	0.000
62	A	329	ASN	0	-0.004	0.000	83.504	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	330	LEU	0	0.035	0.011	85.710	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	331	PHE	0	-0.025	-0.008	85.033	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	332	LYS	1	0.821	0.931	84.948	-3.832	-3.832	0.000	0.000	0.000	0.000
66	A	333	GLN	0	-0.023	0.000	89.277	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:268:ASP)