FMO DATABASE

FMODB ID: Z2QLN

Calculation Name: 1HJB-A-Xray309

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: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	68
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-316531.669503
FMO2-HF: Nuclear repulsion	288434.492828
FMO2-HF: Total energy	-28097.176674
FMO2-MP2: Total energy	-28180.394774

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:267:ACE )

Summations of interaction energy for fragment #1(A:267: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.
2.315	2.962	-0.005	-0.298	-0.343	0

Interaction energy analysis for fragmet #1(A:267:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.012

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].
3	A	269	LYS	1	0.810	0.923	3.845	1.985	2.637	-0.005	-0.287	-0.359
4	A	270	HIS	0	-0.033	-0.026	6.669	0.529	0.529	0.000	0.000	0.000
5	A	271	SER	0	0.091	0.035	4.740	-0.104	-0.109	0.000	-0.011	0.016
6	A	272	ASP	-1	-0.910	-0.973	6.956	0.102	0.102	0.000	0.000	0.000
7	A	273	GLU	-1	-0.855	-0.913	7.019	0.376	0.376	0.000	0.000	0.000
8	A	274	TYR	0	-0.002	-0.018	6.282	-0.005	-0.005	0.000	0.000	0.000
9	A	275	LYS	1	0.945	0.976	8.198	0.321	0.321	0.000	0.000	0.000
10	A	276	ILE	0	0.054	0.047	11.193	0.011	0.011	0.000	0.000	0.000
11	A	277	ARG	1	0.946	0.977	8.095	-0.661	-0.661	0.000	0.000	0.000
12	A	278	ARG	1	0.831	0.910	11.526	-0.007	-0.007	0.000	0.000	0.000
13	A	279	GLU	-1	-0.836	-0.947	13.165	-0.024	-0.024	0.000	0.000	0.000
14	A	280	ARG	1	0.997	1.013	15.883	-0.113	-0.113	0.000	0.000	0.000
15	A	281	ASN	0	0.024	0.008	15.574	-0.021	-0.021	0.000	0.000	0.000
16	A	282	ASN	0	-0.021	0.003	16.318	0.001	0.001	0.000	0.000	0.000
17	A	283	ILE	0	0.048	0.022	19.182	-0.002	-0.002	0.000	0.000	0.000
18	A	284	ALA	0	-0.014	-0.017	20.605	0.000	0.000	0.000	0.000	0.000
19	A	285	VAL	0	-0.052	-0.021	20.599	-0.001	-0.001	0.000	0.000	0.000
20	A	286	ARG	1	0.913	0.963	20.379	0.023	0.023	0.000	0.000	0.000
21	A	287	LYS	1	1.040	1.020	24.992	-0.043	-0.043	0.000	0.000	0.000
22	A	288	SER	0	-0.057	-0.031	25.113	-0.001	-0.001	0.000	0.000	0.000
23	A	289	ARG	1	0.975	0.983	22.415	0.008	0.008	0.000	0.000	0.000
24	A	290	ASP	-1	-0.903	-0.942	28.006	0.008	0.008	0.000	0.000	0.000
25	A	291	LYS	1	0.947	0.975	29.702	-0.032	-0.032	0.000	0.000	0.000
26	A	292	ALA	0	-0.076	-0.032	30.075	0.000	0.000	0.000	0.000	0.000
27	A	293	LYS	1	1.061	1.017	32.123	0.002	0.002	0.000	0.000	0.000
28	A	294	MET	0	0.016	0.014	34.380	0.000	0.000	0.000	0.000	0.000
29	A	295	ARG	1	0.950	0.964	30.692	-0.030	-0.030	0.000	0.000	0.000
30	A	296	ASN	0	-0.031	-0.011	34.616	-0.001	-0.001	0.000	0.000	0.000
31	A	297	LEU	0	0.024	0.012	37.893	-0.001	-0.001	0.000	0.000	0.000
32	A	298	GLU	-1	-0.844	-0.921	40.282	0.012	0.012	0.000	0.000	0.000
33	A	299	THR	0	-0.039	-0.005	40.352	0.000	0.000	0.000	0.000	0.000
34	A	300	GLN	0	0.005	-0.006	40.753	0.000	0.000	0.000	0.000	0.000
35	A	301	HIS	0	0.001	0.013	44.355	-0.001	-0.001	0.000	0.000	0.000
36	A	302	LYS	1	0.973	0.972	45.475	-0.014	-0.014	0.000	0.000	0.000
37	A	303	VAL	0	-0.028	-0.019	45.710	0.000	0.000	0.000	0.000	0.000
38	A	304	LEU	0	-0.017	0.000	48.390	0.000	0.000	0.000	0.000	0.000
39	A	305	GLU	-1	-0.919	-0.966	49.999	0.010	0.010	0.000	0.000	0.000
40	A	306	LEU	0	0.000	0.009	50.077	0.000	0.000	0.000	0.000	0.000
41	A	307	THR	0	-0.020	-0.021	52.290	0.000	0.000	0.000	0.000	0.000
42	A	308	ALA	0	0.001	0.024	54.635	0.000	0.000	0.000	0.000	0.000
43	A	309	GLU	-1	-0.761	-0.866	55.981	0.008	0.008	0.000	0.000	0.000
44	A	310	ASN	0	-0.086	-0.053	56.077	0.001	0.001	0.000	0.000	0.000
45	A	311	GLU	-1	-0.962	-0.981	58.075	0.003	0.003	0.000	0.000	0.000
46	A	312	ARG	1	0.812	0.880	60.398	-0.007	-0.007	0.000	0.000	0.000
47	A	313	LEU	0	-0.018	-0.028	60.049	0.000	0.000	0.000	0.000	0.000
48	A	314	GLN	0	0.035	0.026	62.513	0.000	0.000	0.000	0.000	0.000
49	A	315	LYS	1	0.974	0.991	64.388	-0.004	-0.004	0.000	0.000	0.000
50	A	316	LYS	1	0.934	0.973	66.001	-0.007	-0.007	0.000	0.000	0.000
51	A	317	VAL	0	0.050	0.035	65.858	0.000	0.000	0.000	0.000	0.000
52	A	318	GLU	-1	-0.857	-0.922	68.474	0.004	0.004	0.000	0.000	0.000
53	A	319	GLN	0	-0.095	-0.043	70.572	0.000	0.000	0.000	0.000	0.000
54	A	320	LEU	0	0.039	-0.002	69.976	0.000	0.000	0.000	0.000	0.000
55	A	321	SER	0	-0.028	-0.010	71.297	0.000	0.000	0.000	0.000	0.000
56	A	322	ARG	1	0.899	0.942	72.051	-0.004	-0.004	0.000	0.000	0.000
57	A	323	GLU	-1	-0.905	-0.959	75.846	0.005	0.005	0.000	0.000	0.000
58	A	324	LEU	0	0.005	0.000	75.109	0.000	0.000	0.000	0.000	0.000
59	A	325	SER	0	-0.050	-0.023	78.313	0.000	0.000	0.000	0.000	0.000
60	A	326	THR	0	-0.013	-0.004	80.153	0.000	0.000	0.000	0.000	0.000
61	A	327	LEU	0	0.033	0.007	80.830	0.000	0.000	0.000	0.000	0.000
62	A	328	ARG	1	0.950	0.989	78.701	-0.006	-0.006	0.000	0.000	0.000
63	A	329	ASN	0	-0.098	-0.074	83.918	0.000	0.000	0.000	0.000	0.000
64	A	330	LEU	0	0.032	0.025	85.794	0.000	0.000	0.000	0.000	0.000
65	A	331	PHE	0	-0.013	-0.004	86.411	0.000	0.000	0.000	0.000	0.000
66	A	332	LYS	1	0.864	0.949	84.488	-0.005	-0.005	0.000	0.000	0.000
67	A	333	GLN	0	-0.006	0.001	90.319	0.000	0.000	0.000	0.000	0.000
68	A	334	NME	0	0.035	0.038	91.617	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:267:ACE )