FMO DATABASE

FMODB ID: Q1J1Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-167766.238867
FMO2-HF: Nuclear repulsion	150209.764316
FMO2-HF: Total energy	-17556.47455
FMO2-MP2: Total energy	-17608.652817

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.
0.429	3.127	0.256	-1.331	-1.622	0.007

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 : 0.041 / 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	-0.019	-0.010	2.834	-0.810	1.878	0.257	-1.328	-1.616	0.007
4	P	4	LYS	1	0.991	0.984	5.064	0.465	0.475	-0.001	-0.003	-0.006	0.000
5	P	5	VAL	0	0.020	0.017	8.698	0.144	0.144	0.000	0.000	0.000	0.000
6	P	6	PRO	0	-0.022	-0.009	11.420	-0.005	-0.005	0.000	0.000	0.000	0.000
7	P	7	LEU	0	0.026	0.018	14.665	0.018	0.018	0.000	0.000	0.000	0.000
8	P	8	LYS	1	0.951	0.969	17.851	0.147	0.147	0.000	0.000	0.000	0.000
9	P	9	LYS	1	0.987	0.997	21.310	0.148	0.148	0.000	0.000	0.000	0.000
10	P	10	PHE	0	0.031	0.014	22.245	0.013	0.013	0.000	0.000	0.000	0.000
11	P	11	LYS	1	0.916	0.971	27.080	0.084	0.084	0.000	0.000	0.000	0.000
12	P	12	SER	0	-0.007	-0.004	29.937	-0.001	-0.001	0.000	0.000	0.000	0.000
13	P	13	ILE	0	0.110	0.040	30.757	0.008	0.008	0.000	0.000	0.000	0.000
14	P	14	ARG	1	0.940	0.970	33.189	0.119	0.119	0.000	0.000	0.000	0.000
15	P	15	GLU	-1	-0.870	-0.942	31.992	-0.110	-0.110	0.000	0.000	0.000	0.000
16	P	16	THR	0	0.051	0.023	33.757	0.007	0.007	0.000	0.000	0.000	0.000
17	P	17	MET	0	0.002	-0.004	36.388	0.004	0.004	0.000	0.000	0.000	0.000
18	P	18	LYS	1	0.938	0.971	38.748	0.087	0.087	0.000	0.000	0.000	0.000
19	P	19	GLU	-1	-0.876	-0.930	37.549	-0.073	-0.073	0.000	0.000	0.000	0.000
20	P	20	LYS	1	0.855	0.940	38.527	0.070	0.070	0.000	0.000	0.000	0.000
21	P	21	GLY	0	0.025	-0.002	42.474	0.003	0.003	0.000	0.000	0.000	0.000
22	P	22	LEU	0	0.037	0.016	41.343	0.001	0.001	0.000	0.000	0.000	0.000
23	P	23	LEU	0	-0.073	-0.034	39.187	-0.002	-0.002	0.000	0.000	0.000	0.000
24	P	24	GLY	0	0.045	0.019	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
25	P	25	GLU	-1	-0.885	-0.958	45.309	-0.058	-0.058	0.000	0.000	0.000	0.000
26	P	26	PHE	0	0.077	0.045	38.111	-0.001	-0.001	0.000	0.000	0.000	0.000
27	P	27	LEU	0	-0.078	-0.062	39.953	-0.003	-0.003	0.000	0.000	0.000	0.000
28	P	28	ARG	1	0.872	0.945	42.955	0.059	0.059	0.000	0.000	0.000	0.000
29	P	29	THR	0	0.017	0.024	45.088	0.003	0.003	0.000	0.000	0.000	0.000
30	P	30	HIS	0	-0.051	-0.016	40.957	0.000	0.000	0.000	0.000	0.000	0.000
31	P	31	LYS	1	0.939	0.989	41.341	0.084	0.084	0.000	0.000	0.000	0.000
32	P	32	TYR	0	-0.023	-0.032	32.761	-0.004	-0.004	0.000	0.000	0.000	0.000
33	P	33	ASP	-1	-0.844	-0.909	37.458	-0.114	-0.114	0.000	0.000	0.000	0.000
34	P	34	PRO	0	-0.001	-0.020	33.024	-0.004	-0.004	0.000	0.000	0.000	0.000
35	P	35	ALA	0	0.011	0.008	32.691	-0.010	-0.010	0.000	0.000	0.000	0.000
36	P	36	TRP	0	-0.027	-0.036	33.705	-0.002	-0.002	0.000	0.000	0.000	0.000
37	P	37	LYS	1	0.922	0.973	25.133	0.220	0.220	0.000	0.000	0.000	0.000
38	P	38	TYR	0	0.007	-0.015	26.965	-0.012	-0.012	0.000	0.000	0.000	0.000
39	P	39	ARG	1	0.894	0.961	30.367	0.108	0.108	0.000	0.000	0.000	0.000
40	P	40	PHE	0	-0.006	0.001	30.386	0.006	0.006	0.000	0.000	0.000	0.000
41	P	41	GLY	0	0.050	0.035	29.895	-0.008	-0.008	0.000	0.000	0.000	0.000
42	P	42	ASP	-1	-0.972	-0.962	28.956	-0.136	-0.136	0.000	0.000	0.000	0.000
43	P	43	LEU	0	-0.006	-0.010	22.746	-0.015	-0.015	0.000	0.000	0.000	0.000

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