FMO DATABASE

FMODB ID: 9Y672

Calculation Name: 1HTR-P-Xray309

Preferred Name: Pepsinogen C

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1HTR

Chain ID: P

ChEMBL ID: CHEMBL2136

UniProt ID: P20142

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	43
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-167751.052377
FMO2-HF: Nuclear repulsion	150194.834171
FMO2-HF: Total energy	-17556.218206
FMO2-MP2: Total energy	-17608.39776

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(P:1:ALA )

Summations of interaction energy for fragment #1(P:1:ALA )

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.
69.97	71.515	0.236	-0.573	-1.207	-0.001

Interaction energy analysis for fragmet #1(P:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.926

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	P	3	VAL	0	-0.002	0.001	2.832	3.685	5.224	0.236	-0.569	-1.206	-0.001
4	P	4	LYS	1	1.008	0.994	5.056	26.541	26.547	0.000	-0.004	-0.001	0.000
5	P	5	VAL	0	0.028	0.022	8.691	0.669	0.669	0.000	0.000	0.000	0.000
6	P	6	PRO	0	-0.021	-0.008	11.414	0.852	0.852	0.000	0.000	0.000	0.000
7	P	7	LEU	0	0.030	0.020	14.659	0.530	0.530	0.000	0.000	0.000	0.000
8	P	8	LYS	1	0.951	0.969	17.845	13.656	13.656	0.000	0.000	0.000	0.000
9	P	9	LYS	1	0.989	0.997	21.305	11.101	11.101	0.000	0.000	0.000	0.000
10	P	10	PHE	0	0.032	0.014	22.240	0.200	0.200	0.000	0.000	0.000	0.000
11	P	11	LYS	1	0.915	0.971	27.075	9.087	9.087	0.000	0.000	0.000	0.000
12	P	12	SER	0	-0.005	-0.005	29.931	-0.056	-0.056	0.000	0.000	0.000	0.000
13	P	13	ILE	0	0.114	0.043	30.754	0.278	0.278	0.000	0.000	0.000	0.000
14	P	14	ARG	1	0.943	0.972	33.185	9.073	9.073	0.000	0.000	0.000	0.000
15	P	15	GLU	-1	-0.872	-0.943	31.986	-9.429	-9.429	0.000	0.000	0.000	0.000
16	P	16	THR	0	0.049	0.022	33.750	0.232	0.232	0.000	0.000	0.000	0.000
17	P	17	MET	0	0.002	-0.003	36.382	0.169	0.169	0.000	0.000	0.000	0.000
18	P	18	LYS	1	0.939	0.971	38.742	8.057	8.057	0.000	0.000	0.000	0.000
19	P	19	GLU	-1	-0.877	-0.931	37.543	-8.202	-8.202	0.000	0.000	0.000	0.000
20	P	20	LYS	1	0.856	0.940	38.523	8.072	8.072	0.000	0.000	0.000	0.000
21	P	21	GLY	0	0.024	-0.002	42.469	0.149	0.149	0.000	0.000	0.000	0.000
22	P	22	LEU	0	0.037	0.015	41.338	0.083	0.083	0.000	0.000	0.000	0.000
23	P	23	LEU	0	-0.078	-0.035	39.184	-0.027	-0.027	0.000	0.000	0.000	0.000
24	P	24	GLY	0	0.047	0.020	42.262	-0.012	-0.012	0.000	0.000	0.000	0.000
25	P	25	GLU	-1	-0.884	-0.957	45.306	-6.635	-6.635	0.000	0.000	0.000	0.000
26	P	26	PHE	0	0.078	0.045	38.108	-0.009	-0.009	0.000	0.000	0.000	0.000
27	P	27	LEU	0	-0.078	-0.062	39.951	-0.108	-0.108	0.000	0.000	0.000	0.000
28	P	28	ARG	1	0.872	0.945	42.953	6.516	6.516	0.000	0.000	0.000	0.000
29	P	29	THR	0	0.016	0.023	45.085	0.185	0.185	0.000	0.000	0.000	0.000
30	P	30	HIS	0	-0.056	-0.018	40.954	-0.061	-0.061	0.000	0.000	0.000	0.000
31	P	31	LYS	1	0.942	0.990	41.341	7.441	7.441	0.000	0.000	0.000	0.000
32	P	32	TYR	0	-0.021	-0.032	32.761	-0.190	-0.190	0.000	0.000	0.000	0.000
33	P	33	ASP	-1	-0.847	-0.912	37.460	-8.424	-8.424	0.000	0.000	0.000	0.000
34	P	34	PRO	0	-0.004	-0.021	33.025	-0.181	-0.181	0.000	0.000	0.000	0.000
35	P	35	ALA	0	0.010	0.008	32.692	-0.358	-0.358	0.000	0.000	0.000	0.000
36	P	36	TRP	0	-0.027	-0.036	33.740	-0.081	-0.081	0.000	0.000	0.000	0.000
37	P	37	LYS	1	0.922	0.974	25.133	12.031	12.031	0.000	0.000	0.000	0.000
38	P	38	TYR	0	0.007	-0.015	26.966	-0.429	-0.429	0.000	0.000	0.000	0.000
39	P	39	ARG	1	0.888	0.957	30.399	8.553	8.553	0.000	0.000	0.000	0.000
40	P	40	PHE	0	-0.009	-0.002	30.407	0.235	0.235	0.000	0.000	0.000	0.000
41	P	41	GLY	0	0.030	0.022	29.915	-0.183	-0.183	0.000	0.000	0.000	0.000
42	P	42	ASP	-1	-0.997	-0.976	28.971	-10.532	-10.532	0.000	0.000	0.000	0.000
43	P	43	LEU	-1	-0.945	-0.975	22.764	-12.508	-12.508	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(P:1:ALA )