FMO DATABASE

FMODB ID: 66ZMZ

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	OptHSide
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	-313397.865377
FMO2-HF: Nuclear repulsion	285470.550519
FMO2-HF: Total energy	-27927.314858
FMO2-MP2: Total energy	-28009.880691

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.
-195.816	-191.896	23.435	-13.131	-14.223	0.131

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 : -0.774 / q_NPA : -0.894

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	-0.016	-0.016	2.285	-37.701	-30.463	5.584	-5.984	-6.838	0.071
4	A	271	SER	0	0.059	0.012	1.736	-23.475	-27.635	17.799	-6.639	-6.999	0.056
5	A	272	ASP	-1	-0.847	-0.923	3.727	24.888	25.730	0.052	-0.508	-0.386	0.004
6	A	273	GLU	-1	-0.770	-0.855	6.655	23.107	23.107	0.000	0.000	0.000	0.000
7	A	274	TYR	0	-0.004	-0.010	4.829	-3.706	-3.706	0.000	0.000	0.000	0.000
8	A	275	LYS	1	0.872	0.921	5.840	-43.354	-43.354	0.000	0.000	0.000	0.000
9	A	276	ILE	0	0.030	0.028	8.770	-3.288	-3.288	0.000	0.000	0.000	0.000
10	A	277	ARG	1	0.859	0.917	9.253	-27.971	-27.971	0.000	0.000	0.000	0.000
11	A	278	ARG	1	0.816	0.887	9.977	-26.047	-26.047	0.000	0.000	0.000	0.000
12	A	279	GLU	-1	-0.727	-0.832	11.883	17.076	17.076	0.000	0.000	0.000	0.000
13	A	280	ARG	1	0.971	0.993	14.485	-19.548	-19.548	0.000	0.000	0.000	0.000
14	A	281	ASN	0	0.023	0.017	14.887	-0.903	-0.903	0.000	0.000	0.000	0.000
15	A	282	ASN	0	0.008	0.006	14.604	-1.018	-1.018	0.000	0.000	0.000	0.000
16	A	283	ILE	0	0.041	0.017	18.031	-1.146	-1.146	0.000	0.000	0.000	0.000
17	A	284	ALA	0	-0.019	-0.019	19.668	-0.972	-0.972	0.000	0.000	0.000	0.000
18	A	285	VAL	0	-0.036	-0.019	19.749	-0.800	-0.800	0.000	0.000	0.000	0.000
19	A	286	ARG	1	0.823	0.891	18.055	-17.449	-17.449	0.000	0.000	0.000	0.000
20	A	287	LYS	1	1.023	1.010	23.956	-12.325	-12.325	0.000	0.000	0.000	0.000
21	A	288	SER	0	-0.032	-0.019	24.779	-0.733	-0.733	0.000	0.000	0.000	0.000
22	A	289	ARG	1	0.954	0.979	21.081	-14.781	-14.781	0.000	0.000	0.000	0.000
23	A	290	ASP	-1	-0.887	-0.938	27.380	9.989	9.989	0.000	0.000	0.000	0.000
24	A	291	LYS	1	0.981	0.989	29.685	-10.586	-10.586	0.000	0.000	0.000	0.000
25	A	292	ALA	0	-0.075	-0.027	29.831	-0.387	-0.387	0.000	0.000	0.000	0.000
26	A	293	LYS	1	1.036	1.017	31.738	-9.808	-9.808	0.000	0.000	0.000	0.000
27	A	294	MET	0	0.045	0.030	33.779	-0.425	-0.425	0.000	0.000	0.000	0.000
28	A	295	ARG	1	0.938	0.955	30.502	-10.080	-10.080	0.000	0.000	0.000	0.000
29	A	296	ASN	0	-0.048	-0.025	34.373	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	297	LEU	0	0.012	0.007	37.532	-0.188	-0.188	0.000	0.000	0.000	0.000
31	A	298	GLU	-1	-0.797	-0.889	39.775	7.181	7.181	0.000	0.000	0.000	0.000
32	A	299	THR	0	-0.042	-0.009	39.968	-0.222	-0.222	0.000	0.000	0.000	0.000
33	A	300	GLN	0	0.007	0.001	40.527	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	301	HIS	0	-0.033	-0.012	43.894	-0.153	-0.153	0.000	0.000	0.000	0.000
35	A	302	LYS	1	0.837	0.902	45.175	-7.103	-7.103	0.000	0.000	0.000	0.000
36	A	303	VAL	0	-0.022	-0.023	45.530	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	304	LEU	0	-0.005	0.012	48.179	-0.177	-0.177	0.000	0.000	0.000	0.000
38	A	305	GLU	-1	-0.826	-0.921	49.479	6.435	6.435	0.000	0.000	0.000	0.000
39	A	306	LEU	0	0.006	0.008	49.800	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	307	THR	0	-0.027	-0.020	51.921	-0.140	-0.140	0.000	0.000	0.000	0.000
41	A	308	ALA	0	0.001	0.020	54.331	-0.139	-0.139	0.000	0.000	0.000	0.000
42	A	309	GLU	-1	-0.709	-0.818	55.709	5.361	5.361	0.000	0.000	0.000	0.000
43	A	310	ASN	0	-0.095	-0.057	56.055	-0.113	-0.113	0.000	0.000	0.000	0.000
44	A	311	GLU	-1	-0.957	-0.980	57.996	5.223	5.223	0.000	0.000	0.000	0.000
45	A	312	ARG	1	0.796	0.838	60.162	-5.438	-5.438	0.000	0.000	0.000	0.000
46	A	313	LEU	0	-0.024	-0.021	59.453	-0.135	-0.135	0.000	0.000	0.000	0.000
47	A	314	GLN	0	0.035	0.024	62.572	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	315	LYS	1	0.936	0.982	64.360	-5.035	-5.035	0.000	0.000	0.000	0.000
49	A	316	LYS	1	0.960	0.983	65.876	-4.870	-4.870	0.000	0.000	0.000	0.000
50	A	317	VAL	0	0.041	0.031	65.867	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	318	GLU	-1	-0.790	-0.869	68.518	4.476	4.476	0.000	0.000	0.000	0.000
52	A	319	GLN	0	-0.117	-0.064	70.497	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	320	LEU	0	0.028	0.000	69.861	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	321	SER	0	-0.038	-0.024	71.456	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	322	ARG	1	0.838	0.891	72.321	-4.536	-4.536	0.000	0.000	0.000	0.000
56	A	323	GLU	-1	-0.844	-0.918	75.628	4.279	4.279	0.000	0.000	0.000	0.000
57	A	324	LEU	0	0.001	-0.002	74.949	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	325	SER	0	-0.047	-0.022	78.449	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	326	THR	0	-0.041	-0.020	80.303	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	327	LEU	0	0.020	0.004	80.357	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	328	ARG	1	0.963	0.994	79.046	-4.112	-4.112	0.000	0.000	0.000	0.000
62	A	329	ASN	0	-0.024	-0.020	84.137	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	330	LEU	0	0.026	0.010	85.925	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	331	PHE	0	-0.028	-0.006	85.838	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	332	LYS	1	0.812	0.920	85.411	-3.825	-3.825	0.000	0.000	0.000	0.000
66	A	333	GLN	0	0.043	0.037	90.140	-0.029	-0.029	0.000	0.000	0.000	0.000

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