FMO DATABASE

FMODB ID: VKZM1

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	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	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-167603.728758
FMO2-HF: Nuclear repulsion	150054.470013
FMO2-HF: Total energy	-17549.258744
FMO2-MP2: Total energy	-17601.120992

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.
1.258	3.583	-0.002	-1.212	-1.112	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 : 0.181 / q_NPA : 0.026

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	-0.058	0.118	3.718	-0.146	0.304	0.011	-0.179	-0.282	0.000
5	P	3	VAL	0	0.017	-0.125	3.875	-0.897	0.922	-0.012	-1.032	-0.776	0.005
6	P	3	VAL	0	-0.028	0.131	4.088	0.117	0.173	-0.001	-0.001	-0.054	0.000
7	P	4	LYS	0	0.129	-0.080	6.480	0.251	0.251	0.000	0.000	0.000	0.000
8	P	4	LYS	1	0.868	1.068	10.397	0.770	0.770	0.000	0.000	0.000	0.000
9	P	5	VAL	0	0.061	-0.122	10.316	0.066	0.066	0.000	0.000	0.000	0.000
10	P	5	VAL	0	-0.049	0.134	11.340	-0.001	-0.001	0.000	0.000	0.000	0.000
11	P	6	PRO	0	-0.031	-0.107	12.837	0.081	0.081	0.000	0.000	0.000	0.000
12	P	7	LEU	0	0.056	-0.009	16.066	-0.006	-0.006	0.000	0.000	0.000	0.000
13	P	7	LEU	0	-0.039	0.119	17.126	0.012	0.012	0.000	0.000	0.000	0.000
14	P	8	LYS	0	0.042	-0.126	19.211	0.017	0.017	0.000	0.000	0.000	0.000
15	P	8	LYS	1	0.930	1.088	21.595	0.345	0.345	0.000	0.000	0.000	0.000
16	P	9	LYS	0	0.118	-0.073	22.961	-0.014	-0.014	0.000	0.000	0.000	0.000
17	P	9	LYS	1	0.750	0.999	26.758	0.222	0.222	0.000	0.000	0.000	0.000
18	P	10	PHE	0	0.009	-0.111	26.332	0.009	0.009	0.000	0.000	0.000	0.000
19	P	10	PHE	0	-0.019	0.119	23.434	0.003	0.003	0.000	0.000	0.000	0.000
20	P	11	LYS	0	0.088	-0.121	28.575	-0.001	-0.001	0.000	0.000	0.000	0.000
21	P	11	LYS	1	0.775	1.014	32.870	0.162	0.162	0.000	0.000	0.000	0.000
22	P	12	SER	0	0.071	-0.057	31.149	-0.010	-0.010	0.000	0.000	0.000	0.000
23	P	12	SER	0	-0.062	0.025	31.371	0.005	0.005	0.000	0.000	0.000	0.000
24	P	13	ILE	0	0.126	-0.080	32.048	0.009	0.009	0.000	0.000	0.000	0.000
25	P	13	ILE	0	-0.008	0.137	32.321	0.000	0.000	0.000	0.000	0.000	0.000
26	P	14	ARG	0	0.117	-0.069	34.598	0.010	0.010	0.000	0.000	0.000	0.000
27	P	14	ARG	1	0.864	1.064	35.521	0.153	0.153	0.000	0.000	0.000	0.000
28	P	15	GLU	0	0.069	-0.095	35.386	0.012	0.012	0.000	0.000	0.000	0.000
29	P	15	GLU	-1	-0.828	-0.753	32.892	-0.199	-0.199	0.000	0.000	0.000	0.000
30	P	16	THR	0	0.059	-0.071	35.975	0.010	0.010	0.000	0.000	0.000	0.000
31	P	16	THR	0	-0.062	0.053	34.808	-0.001	-0.001	0.000	0.000	0.000	0.000
32	P	17	MET	0	0.099	-0.097	37.500	0.006	0.006	0.000	0.000	0.000	0.000
33	P	17	MET	0	-0.092	0.106	38.476	-0.002	-0.002	0.000	0.000	0.000	0.000
34	P	18	LYS	0	0.092	-0.071	39.906	0.008	0.008	0.000	0.000	0.000	0.000
35	P	18	LYS	1	0.853	1.055	40.475	0.117	0.117	0.000	0.000	0.000	0.000
36	P	19	GLU	0	0.043	-0.111	40.527	0.008	0.008	0.000	0.000	0.000	0.000
37	P	19	GLU	-1	-0.892	-0.784	38.121	-0.149	-0.149	0.000	0.000	0.000	0.000
38	P	20	LYS	0	-0.009	-0.088	41.970	0.004	0.004	0.000	0.000	0.000	0.000
39	P	20	LYS	1	0.889	1.062	39.661	0.133	0.133	0.000	0.000	0.000	0.000
40	P	21	GLY	0	0.081	-0.076	43.758	0.004	0.004	0.000	0.000	0.000	0.000
41	P	22	LEU	0	0.092	-0.011	44.271	0.003	0.003	0.000	0.000	0.000	0.000
42	P	22	LEU	0	-0.056	0.108	42.752	-0.002	-0.002	0.000	0.000	0.000	0.000
43	P	23	LEU	0	0.110	-0.088	42.375	0.001	0.001	0.000	0.000	0.000	0.000
44	P	23	LEU	0	-0.123	0.087	39.808	-0.001	-0.001	0.000	0.000	0.000	0.000
45	P	24	GLY	0	-0.047	-0.115	43.230	0.000	0.000	0.000	0.000	0.000	0.000
46	P	25	GLU	0	0.066	-0.038	46.457	0.001	0.001	0.000	0.000	0.000	0.000
47	P	25	GLU	-1	-0.946	-0.814	47.887	-0.088	-0.088	0.000	0.000	0.000	0.000
48	P	26	PHE	0	0.126	-0.055	43.651	0.003	0.003	0.000	0.000	0.000	0.000
49	P	26	PHE	0	-0.088	0.083	39.782	-0.002	-0.002	0.000	0.000	0.000	0.000
50	P	27	LEU	0	0.036	-0.098	43.180	-0.001	-0.001	0.000	0.000	0.000	0.000
51	P	27	LEU	0	-0.076	0.065	40.320	-0.002	-0.002	0.000	0.000	0.000	0.000
52	P	28	ARG	0	0.050	-0.078	44.031	-0.001	-0.001	0.000	0.000	0.000	0.000
53	P	28	ARG	1	0.879	1.053	48.135	0.086	0.086	0.000	0.000	0.000	0.000
54	P	29	THR	0	0.010	-0.070	46.437	0.004	0.004	0.000	0.000	0.000	0.000
55	P	29	THR	0	-0.063	0.056	46.560	0.002	0.002	0.000	0.000	0.000	0.000
56	P	30	HIS	0	0.062	-0.088	42.928	0.003	0.003	0.000	0.000	0.000	0.000
57	P	30	HIS	0	-0.153	0.059	42.103	-0.001	-0.001	0.000	0.000	0.000	0.000
58	P	31	LYS	0	0.163	-0.073	42.506	-0.006	-0.006	0.000	0.000	0.000	0.000
59	P	31	LYS	1	0.749	1.017	41.357	0.107	0.107	0.000	0.000	0.000	0.000
60	P	32	TYR	0	0.074	-0.104	38.747	0.002	0.002	0.000	0.000	0.000	0.000
61	P	32	TYR	0	-0.057	0.100	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
62	P	33	ASP	0	0.064	-0.133	38.177	0.002	0.002	0.000	0.000	0.000	0.000
63	P	33	ASP	-1	-0.902	-0.796	38.382	-0.116	-0.116	0.000	0.000	0.000	0.000
64	P	34	PRO	0	-0.014	-0.118	33.486	-0.006	-0.006	0.000	0.000	0.000	0.000
65	P	35	ALA	0	0.147	0.003	33.089	-0.014	-0.014	0.000	0.000	0.000	0.000
66	P	35	ALA	0	-0.043	0.138	36.026	0.002	0.002	0.000	0.000	0.000	0.000
67	P	36	TRP	0	0.003	-0.120	34.239	-0.001	-0.001	0.000	0.000	0.000	0.000
68	P	36	TRP	0	-0.053	0.100	36.291	0.000	0.000	0.000	0.000	0.000	0.000
69	P	37	LYS	0	0.082	-0.079	31.169	0.005	0.005	0.000	0.000	0.000	0.000
70	P	37	LYS	1	0.825	1.043	26.017	0.252	0.252	0.000	0.000	0.000	0.000
71	P	38	TYR	0	0.006	-0.103	29.988	-0.012	-0.012	0.000	0.000	0.000	0.000
72	P	38	TYR	0	-0.056	0.096	26.724	-0.012	-0.012	0.000	0.000	0.000	0.000
73	P	39	ARG	0	0.114	-0.063	30.903	0.001	0.001	0.000	0.000	0.000	0.000
74	P	39	ARG	1	0.877	1.046	35.022	0.112	0.112	0.000	0.000	0.000	0.000
75	P	40	PHE	0	0.032	-0.094	31.069	0.013	0.013	0.000	0.000	0.000	0.000
76	P	40	PHE	0	-0.107	0.091	30.176	-0.002	-0.002	0.000	0.000	0.000	0.000
77	P	41	GLY	0	0.008	-0.115	29.646	-0.001	-0.001	0.000	0.000	0.000	0.000
78	P	42	ASP	0	0.033	0.021	29.448	0.004	0.004	0.000	0.000	0.000	0.000
79	P	42	ASP	-1	-0.859	-0.813	29.980	-0.161	-0.161	0.000	0.000	0.000	0.000
80	P	43	LEU	0	-0.148	-0.169	25.383	-0.017	-0.017	0.000	0.000	0.000	0.000
81	P	43	LEU	0	0.058	0.022	23.140	-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)