FMO DATABASE

FMODB ID: YN732

Calculation Name: 1HTR-P-Xray540

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: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-167638.875112
FMO2-HF: Nuclear repulsion	150089.968706
FMO2-HF: Total energy	-17548.906406
FMO2-MP2: Total energy	-17600.830281

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.
1.357	3.807	-0.007	-1.133	-1.307	0.008

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 : 0.171 / q_NPA : 0.015

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].
4	P	2	VAL	0	-0.071	0.120	3.744	-0.231	0.264	0.009	-0.209	-0.295	0.001
5	P	3	VAL	0	0.007	-0.151	3.791	-0.821	1.149	-0.013	-1.050	-0.906	0.007
6	P	3	VAL	0	-0.044	0.145	3.525	0.173	0.150	-0.001	0.125	-0.100	0.000
7	P	4	LYS	0	0.136	-0.072	5.966	0.318	0.326	-0.002	0.001	-0.006	0.000
8	P	4	LYS	1	0.861	1.062	9.803	0.770	0.770	0.000	0.000	0.000	0.000
9	P	5	VAL	0	0.057	-0.143	9.633	0.031	0.031	0.000	0.000	0.000	0.000
10	P	5	VAL	0	-0.046	0.142	10.525	0.003	0.003	0.000	0.000	0.000	0.000
11	P	6	PRO	0	-0.033	-0.108	12.329	0.087	0.087	0.000	0.000	0.000	0.000
12	P	7	LEU	0	0.061	-0.012	15.645	-0.008	-0.008	0.000	0.000	0.000	0.000
13	P	7	LEU	0	-0.035	0.129	16.862	0.013	0.013	0.000	0.000	0.000	0.000
14	P	8	LYS	0	0.059	-0.119	18.756	0.022	0.022	0.000	0.000	0.000	0.000
15	P	8	LYS	1	0.920	1.091	20.941	0.339	0.339	0.000	0.000	0.000	0.000
16	P	9	LYS	0	0.111	-0.067	22.255	-0.018	-0.018	0.000	0.000	0.000	0.000
17	P	9	LYS	1	0.778	1.033	25.601	0.229	0.229	0.000	0.000	0.000	0.000
18	P	10	PHE	0	0.003	-0.122	25.427	0.010	0.010	0.000	0.000	0.000	0.000
19	P	10	PHE	0	-0.014	0.121	22.886	0.003	0.003	0.000	0.000	0.000	0.000
20	P	11	LYS	0	0.103	-0.136	27.962	-0.002	-0.002	0.000	0.000	0.000	0.000
21	P	11	LYS	1	0.784	1.019	32.290	0.163	0.163	0.000	0.000	0.000	0.000
22	P	12	SER	0	0.031	-0.050	30.733	-0.011	-0.011	0.000	0.000	0.000	0.000
23	P	12	SER	0	-0.064	0.021	31.050	0.005	0.005	0.000	0.000	0.000	0.000
24	P	13	ILE	0	0.168	-0.081	31.688	0.010	0.010	0.000	0.000	0.000	0.000
25	P	13	ILE	0	-0.013	0.134	31.556	0.000	0.000	0.000	0.000	0.000	0.000
26	P	14	ARG	0	0.085	-0.075	33.949	0.010	0.010	0.000	0.000	0.000	0.000
27	P	14	ARG	1	0.856	1.059	35.317	0.155	0.155	0.000	0.000	0.000	0.000
28	P	15	GLU	0	0.060	-0.095	35.012	0.012	0.012	0.000	0.000	0.000	0.000
29	P	15	GLU	-1	-0.828	-0.786	32.563	-0.200	-0.200	0.000	0.000	0.000	0.000
30	P	16	THR	0	0.075	-0.057	35.590	0.010	0.010	0.000	0.000	0.000	0.000
31	P	16	THR	0	-0.061	0.061	34.518	-0.001	-0.001	0.000	0.000	0.000	0.000
32	P	17	MET	0	0.103	-0.091	37.179	0.007	0.007	0.000	0.000	0.000	0.000
33	P	17	MET	0	-0.091	0.103	38.003	-0.003	-0.003	0.000	0.000	0.000	0.000
34	P	18	LYS	0	0.134	-0.053	39.501	0.008	0.008	0.000	0.000	0.000	0.000
35	P	18	LYS	1	0.842	1.047	40.101	0.120	0.120	0.000	0.000	0.000	0.000
36	P	19	GLU	0	0.044	-0.117	40.166	0.008	0.008	0.000	0.000	0.000	0.000
37	P	19	GLU	-1	-0.878	-0.783	37.928	-0.149	-0.149	0.000	0.000	0.000	0.000
38	P	20	LYS	0	-0.076	-0.104	41.528	0.005	0.005	0.000	0.000	0.000	0.000
39	P	20	LYS	1	0.909	1.057	39.033	0.136	0.136	0.000	0.000	0.000	0.000
40	P	21	GLY	0	0.038	-0.089	43.275	0.004	0.004	0.000	0.000	0.000	0.000
41	P	22	LEU	0	0.108	-0.002	43.519	0.005	0.005	0.000	0.000	0.000	0.000
42	P	22	LEU	0	-0.059	0.119	42.373	-0.002	-0.002	0.000	0.000	0.000	0.000
43	P	23	LEU	0	0.055	-0.076	42.271	0.000	0.000	0.000	0.000	0.000	0.000
44	P	23	LEU	0	-0.134	0.071	39.661	-0.001	-0.001	0.000	0.000	0.000	0.000
45	P	24	GLY	0	0.041	-0.111	43.032	0.000	0.000	0.000	0.000	0.000	0.000
46	P	25	GLU	0	0.094	-0.041	46.077	0.000	0.000	0.000	0.000	0.000	0.000
47	P	25	GLU	-1	-0.931	-0.798	47.173	-0.091	-0.091	0.000	0.000	0.000	0.000
48	P	26	PHE	0	0.145	-0.038	43.207	0.003	0.003	0.000	0.000	0.000	0.000
49	P	26	PHE	0	-0.076	0.094	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
50	P	27	LEU	0	-0.038	-0.131	42.883	-0.002	-0.002	0.000	0.000	0.000	0.000
51	P	27	LEU	0	-0.089	0.065	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
52	P	28	ARG	0	0.051	-0.079	43.801	-0.002	-0.002	0.000	0.000	0.000	0.000
53	P	28	ARG	1	0.866	1.044	47.449	0.088	0.088	0.000	0.000	0.000	0.000
54	P	29	THR	0	0.055	-0.062	45.972	0.004	0.004	0.000	0.000	0.000	0.000
55	P	29	THR	0	-0.055	0.061	46.565	0.002	0.002	0.000	0.000	0.000	0.000
56	P	30	HIS	0	0.029	-0.108	42.698	0.002	0.002	0.000	0.000	0.000	0.000
57	P	30	HIS	0	-0.156	0.066	41.856	-0.001	-0.001	0.000	0.000	0.000	0.000
58	P	31	LYS	0	0.180	-0.066	42.902	-0.002	-0.002	0.000	0.000	0.000	0.000
59	P	31	LYS	1	0.828	1.066	41.377	0.109	0.109	0.000	0.000	0.000	0.000
60	P	32	TYR	0	0.052	-0.126	38.464	0.000	0.000	0.000	0.000	0.000	0.000
61	P	32	TYR	0	-0.061	0.109	33.295	-0.004	-0.004	0.000	0.000	0.000	0.000
62	P	33	ASP	0	0.053	-0.128	38.281	0.001	0.001	0.000	0.000	0.000	0.000
63	P	33	ASP	-1	-0.946	-0.814	37.792	-0.123	-0.123	0.000	0.000	0.000	0.000
64	P	34	PRO	0	-0.001	-0.126	33.221	-0.005	-0.005	0.000	0.000	0.000	0.000
65	P	35	ALA	0	0.130	-0.003	32.889	-0.015	-0.015	0.000	0.000	0.000	0.000
66	P	35	ALA	0	-0.041	0.137	35.006	0.002	0.002	0.000	0.000	0.000	0.000
67	P	36	TRP	0	-0.006	-0.130	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
68	P	36	TRP	0	-0.061	0.091	35.817	0.001	0.001	0.000	0.000	0.000	0.000
69	P	37	LYS	0	0.111	-0.069	30.581	0.004	0.004	0.000	0.000	0.000	0.000
70	P	37	LYS	1	0.824	1.055	25.529	0.269	0.269	0.000	0.000	0.000	0.000
71	P	38	TYR	0	0.066	-0.101	29.482	-0.010	-0.010	0.000	0.000	0.000	0.000
72	P	38	TYR	0	-0.113	0.074	26.620	-0.011	-0.011	0.000	0.000	0.000	0.000
73	P	39	ARG	0	0.072	-0.072	30.421	0.001	0.001	0.000	0.000	0.000	0.000
74	P	39	ARG	1	0.872	1.041	34.682	0.117	0.117	0.000	0.000	0.000	0.000
75	P	40	PHE	0	0.005	-0.118	31.233	0.013	0.013	0.000	0.000	0.000	0.000
76	P	40	PHE	0	-0.063	0.103	30.249	-0.001	-0.001	0.000	0.000	0.000	0.000
77	P	41	GLY	0	0.061	-0.062	29.938	-0.005	-0.005	0.000	0.000	0.000	0.000
78	P	42	ASP	0	0.008	0.009	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
79	P	42	ASP	-1	-0.899	-0.823	29.812	-0.168	-0.168	0.000	0.000	0.000	0.000
80	P	43	LEU	0	-0.143	-0.183	25.205	-0.019	-0.019	0.000	0.000	0.000	0.000
81	P	43	LEU	0	0.067	0.031	23.230	-0.004	-0.004	0.000	0.000	0.000	0.000

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