FMO DATABASE

FMODB ID: 4383N

Calculation Name: 1HTR-P-Xray372

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: 2023-06-19

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	43
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-167611.921699
FMO2-HF: Nuclear repulsion	150054.470013
FMO2-HF: Total energy	-17557.451686
FMO2-MP2: Total energy	-17609.523242

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.
0.671	2.912	0.007	-1.154	-1.095	0.005

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 : 0 / q_Mulliken : 0.049 / q_NPA : 0.027

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	P	3	VAL	0	0.004	0.004	3.375	-0.463	1.778	0.007	-1.154	-1.095	0.005
4	P	4	LYS	1	0.967	0.974	5.733	0.409	0.409	0.000	0.000	0.000	0.000
5	P	5	VAL	0	0.037	0.026	9.551	0.131	0.131	0.000	0.000	0.000	0.000
6	P	6	PRO	0	-0.028	-0.004	12.118	-0.004	-0.004	0.000	0.000	0.000	0.000
7	P	7	LEU	0	0.027	0.008	15.237	0.015	0.015	0.000	0.000	0.000	0.000
8	P	8	LYS	1	0.952	0.964	18.475	0.151	0.151	0.000	0.000	0.000	0.000
9	P	9	LYS	1	0.845	0.917	22.191	0.129	0.129	0.000	0.000	0.000	0.000
10	P	10	PHE	0	0.059	0.023	22.747	0.012	0.012	0.000	0.000	0.000	0.000
11	P	11	LYS	1	0.810	0.887	27.887	0.082	0.082	0.000	0.000	0.000	0.000
12	P	12	SER	0	0.011	-0.024	30.565	-0.001	-0.001	0.000	0.000	0.000	0.000
13	P	13	ILE	0	0.087	0.034	31.480	0.008	0.008	0.000	0.000	0.000	0.000
14	P	14	ARG	1	0.980	0.998	33.952	0.117	0.117	0.000	0.000	0.000	0.000
15	P	15	GLU	-1	-0.773	-0.846	32.302	-0.117	-0.117	0.000	0.000	0.000	0.000
16	P	16	THR	0	0.016	-0.002	34.232	0.007	0.007	0.000	0.000	0.000	0.000
17	P	17	MET	0	0.003	-0.009	36.920	0.004	0.004	0.000	0.000	0.000	0.000
18	P	18	LYS	1	0.925	0.976	39.342	0.082	0.082	0.000	0.000	0.000	0.000
19	P	19	GLU	-1	-0.824	-0.894	37.445	-0.076	-0.076	0.000	0.000	0.000	0.000
20	P	20	LYS	1	0.935	0.977	39.037	0.070	0.070	0.000	0.000	0.000	0.000
21	P	21	GLY	0	0.039	0.032	43.171	0.003	0.003	0.000	0.000	0.000	0.000
22	P	22	LEU	0	0.035	0.000	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
23	P	23	LEU	0	-0.044	-0.019	39.179	-0.001	-0.001	0.000	0.000	0.000	0.000
24	P	24	GLY	0	-0.003	0.000	42.591	-0.002	-0.002	0.000	0.000	0.000	0.000
25	P	25	GLU	-1	-0.918	-0.966	45.836	-0.055	-0.055	0.000	0.000	0.000	0.000
26	P	26	PHE	0	0.038	0.032	39.035	-0.001	-0.001	0.000	0.000	0.000	0.000
27	P	27	LEU	0	-0.017	-0.027	39.666	-0.003	-0.003	0.000	0.000	0.000	0.000
28	P	28	ARG	1	0.915	0.962	43.338	0.058	0.058	0.000	0.000	0.000	0.000
29	P	29	THR	0	-0.007	0.004	45.699	0.003	0.003	0.000	0.000	0.000	0.000
30	P	30	HIS	0	-0.051	-0.025	41.460	0.001	0.001	0.000	0.000	0.000	0.000
31	P	31	LYS	1	0.833	0.929	41.197	0.087	0.087	0.000	0.000	0.000	0.000
32	P	32	TYR	0	0.026	-0.002	33.513	-0.003	-0.003	0.000	0.000	0.000	0.000
33	P	33	ASP	-1	-0.808	-0.911	37.961	-0.104	-0.104	0.000	0.000	0.000	0.000
34	P	34	PRO	0	-0.015	-0.010	33.395	-0.004	-0.004	0.000	0.000	0.000	0.000
35	P	35	ALA	0	0.038	0.025	33.089	-0.010	-0.010	0.000	0.000	0.000	0.000
36	P	36	TRP	0	-0.008	-0.028	34.239	-0.002	-0.002	0.000	0.000	0.000	0.000
37	P	37	LYS	1	0.886	0.956	25.825	0.213	0.213	0.000	0.000	0.000	0.000
38	P	38	TYR	0	0.019	0.001	26.724	-0.015	-0.015	0.000	0.000	0.000	0.000
39	P	39	ARG	1	0.945	0.979	30.903	0.102	0.102	0.000	0.000	0.000	0.000
40	P	40	PHE	0	-0.031	0.002	30.176	0.007	0.007	0.000	0.000	0.000	0.000
41	P	41	GLY	0	0.009	0.005	29.646	-0.005	-0.005	0.000	0.000	0.000	0.000
42	P	42	ASP	-1	-0.863	-0.899	29.448	-0.137	-0.137	0.000	0.000	0.000	0.000
43	P	43	LEU	0	-0.073	-0.055	23.140	-0.016	-0.016	0.000	0.000	0.000	0.000

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