FMO DATABASE

FMODB ID: 224YR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-313710.611042
FMO2-HF: Nuclear repulsion	285784.390433
FMO2-HF: Total energy	-27926.220609
FMO2-MP2: Total energy	-28008.899898

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.
-176.497	-171.597	17.722	-9.233	-13.389	0.102

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 : -0.788 / q_NPA : -0.902

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	-0.025	-0.022	2.228	-33.830	-27.863	6.547	-5.919	-6.594	0.082
4	A	271	SER	0	0.060	0.022	2.102	-12.494	-14.139	11.170	-3.040	-6.485	0.019
5	A	272	ASP	-1	-0.896	-0.965	4.266	23.115	23.580	0.006	-0.255	-0.217	0.001
6	A	273	GLU	-1	-0.853	-0.912	6.519	22.093	22.093	0.000	0.000	0.000	0.000
7	A	274	TYR	0	0.003	-0.015	4.783	-3.153	-3.040	-0.001	-0.019	-0.093	0.000
8	A	275	LYS	1	0.945	0.976	5.714	-42.026	-42.026	0.000	0.000	0.000	0.000
9	A	276	ILE	0	0.051	0.046	8.967	-2.778	-2.778	0.000	0.000	0.000	0.000
10	A	277	ARG	1	0.947	0.977	8.682	-26.646	-26.646	0.000	0.000	0.000	0.000
11	A	278	ARG	1	0.832	0.911	9.999	-25.538	-25.538	0.000	0.000	0.000	0.000
12	A	279	GLU	-1	-0.838	-0.948	11.802	16.749	16.749	0.000	0.000	0.000	0.000
13	A	280	ARG	1	0.997	1.013	14.425	-18.485	-18.485	0.000	0.000	0.000	0.000
14	A	281	ASN	0	0.024	0.008	14.710	-0.850	-0.850	0.000	0.000	0.000	0.000
15	A	282	ASN	0	-0.020	0.004	14.427	-1.026	-1.026	0.000	0.000	0.000	0.000
16	A	283	ILE	0	0.047	0.020	17.945	-1.097	-1.097	0.000	0.000	0.000	0.000
17	A	284	ALA	0	-0.014	-0.017	19.586	-0.935	-0.935	0.000	0.000	0.000	0.000
18	A	285	VAL	0	-0.050	-0.020	19.867	-0.765	-0.765	0.000	0.000	0.000	0.000
19	A	286	ARG	1	0.914	0.963	18.112	-16.742	-16.742	0.000	0.000	0.000	0.000
20	A	287	LYS	1	1.039	1.019	23.868	-11.783	-11.783	0.000	0.000	0.000	0.000
21	A	288	SER	0	-0.056	-0.030	24.569	-0.709	-0.709	0.000	0.000	0.000	0.000
22	A	289	ARG	1	0.973	0.983	21.334	-14.394	-14.394	0.000	0.000	0.000	0.000
23	A	290	ASP	-1	-0.902	-0.942	27.287	9.879	9.879	0.000	0.000	0.000	0.000
24	A	291	LYS	1	0.945	0.975	29.233	-10.600	-10.600	0.000	0.000	0.000	0.000
25	A	292	ALA	0	-0.074	-0.032	29.646	-0.370	-0.370	0.000	0.000	0.000	0.000
26	A	293	LYS	1	1.059	1.018	31.645	-9.733	-9.733	0.000	0.000	0.000	0.000
27	A	294	MET	0	0.017	0.014	33.685	-0.320	-0.320	0.000	0.000	0.000	0.000
28	A	295	ARG	1	0.950	0.964	30.568	-9.839	-9.839	0.000	0.000	0.000	0.000
29	A	296	ASN	0	-0.032	-0.012	34.128	0.039	0.039	0.000	0.000	0.000	0.000
30	A	297	LEU	0	0.023	0.012	37.437	-0.185	-0.185	0.000	0.000	0.000	0.000
31	A	298	GLU	-1	-0.840	-0.919	39.680	7.149	7.149	0.000	0.000	0.000	0.000
32	A	299	THR	0	-0.040	-0.006	40.084	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	300	GLN	0	0.003	-0.006	40.158	0.039	0.039	0.000	0.000	0.000	0.000
34	A	301	HIS	0	0.002	0.013	43.801	-0.194	-0.194	0.000	0.000	0.000	0.000
35	A	302	LYS	1	0.972	0.971	45.127	-7.052	-7.052	0.000	0.000	0.000	0.000
36	A	303	VAL	0	-0.026	-0.018	45.419	-0.148	-0.148	0.000	0.000	0.000	0.000
37	A	304	LEU	0	-0.019	0.000	47.850	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	305	GLU	-1	-0.918	-0.966	49.525	6.295	6.295	0.000	0.000	0.000	0.000
39	A	306	LEU	0	0.000	0.010	49.888	-0.146	-0.146	0.000	0.000	0.000	0.000
40	A	307	THR	0	-0.022	-0.022	51.948	-0.122	-0.122	0.000	0.000	0.000	0.000
41	A	308	ALA	0	0.004	0.025	54.236	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	309	GLU	-1	-0.763	-0.867	55.614	5.330	5.330	0.000	0.000	0.000	0.000
43	A	310	ASN	0	-0.084	-0.053	55.929	-0.106	-0.106	0.000	0.000	0.000	0.000
44	A	311	GLU	-1	-0.964	-0.982	57.902	5.237	5.237	0.000	0.000	0.000	0.000
45	A	312	ARG	1	0.814	0.881	60.068	-5.382	-5.382	0.000	0.000	0.000	0.000
46	A	313	LEU	0	-0.019	-0.028	60.009	-0.137	-0.137	0.000	0.000	0.000	0.000
47	A	314	GLN	0	0.034	0.026	62.476	-0.179	-0.179	0.000	0.000	0.000	0.000
48	A	315	LYS	1	0.975	0.992	64.265	-4.921	-4.921	0.000	0.000	0.000	0.000
49	A	316	LYS	1	0.934	0.972	65.843	-4.886	-4.886	0.000	0.000	0.000	0.000
50	A	317	VAL	0	0.051	0.036	65.890	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	318	GLU	-1	-0.860	-0.923	68.424	4.499	4.499	0.000	0.000	0.000	0.000
52	A	319	GLN	0	-0.093	-0.043	70.396	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	320	LEU	0	0.036	-0.002	69.925	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	321	SER	0	-0.026	-0.009	71.317	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	322	ARG	1	0.900	0.942	71.815	-4.507	-4.507	0.000	0.000	0.000	0.000
56	A	323	GLU	-1	-0.905	-0.959	75.612	4.226	4.226	0.000	0.000	0.000	0.000
57	A	324	LEU	0	0.005	0.001	75.246	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	325	SER	0	-0.051	-0.023	78.356	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	326	THR	0	-0.014	-0.004	80.209	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	327	LEU	0	0.033	0.007	80.820	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	328	ARG	1	0.952	0.990	79.050	-4.078	-4.078	0.000	0.000	0.000	0.000
62	A	329	ASN	0	-0.104	-0.081	84.044	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	330	LEU	0	0.021	0.018	85.825	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	331	PHE	0	-0.014	0.002	86.536	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	332	LYS	1	0.865	0.955	84.691	-3.826	-3.826	0.000	0.000	0.000	0.000
66	A	333	GLN	0	0.050	0.042	90.469	-0.036	-0.036	0.000	0.000	0.000	0.000

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