FMO DATABASE

FMODB ID: 16VRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-167756.979028
FMO2-HF: Nuclear repulsion	150209.764316
FMO2-HF: Total energy	-17547.214712
FMO2-MP2: Total energy	-17599.196433

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.
1.355	3.839	-0.006	-1.162	-1.314	0.009

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 : 0.159 / q_NPA : 0.001

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	-0.053	0.119	3.812	-0.217	0.252	0.008	-0.199	-0.278	0.001
5	P	3	VAL	0	0.032	-0.165	3.791	-0.906	1.186	-0.013	-1.155	-0.923	0.008
6	P	3	VAL	0	-0.052	0.167	3.616	0.165	0.074	0.001	0.192	-0.101	0.000
7	P	4	LYS	0	0.099	-0.113	5.860	0.307	0.321	-0.002	0.000	-0.012	0.000
8	P	4	LYS	1	0.851	1.098	9.852	0.794	0.794	0.000	0.000	0.000	0.000
9	P	5	VAL	0	0.079	-0.143	9.531	0.038	0.038	0.000	0.000	0.000	0.000
10	P	5	VAL	0	-0.019	0.128	10.563	0.004	0.004	0.000	0.000	0.000	0.000
11	P	6	PRO	0	-0.040	-0.086	12.214	0.089	0.089	0.000	0.000	0.000	0.000
12	P	7	LEU	0	0.049	-0.061	15.544	-0.008	-0.008	0.000	0.000	0.000	0.000
13	P	7	LEU	0	-0.006	0.161	16.925	0.013	0.013	0.000	0.000	0.000	0.000
14	P	8	LYS	0	0.074	-0.156	18.639	0.022	0.022	0.000	0.000	0.000	0.000
15	P	8	LYS	1	0.937	1.122	20.731	0.341	0.341	0.000	0.000	0.000	0.000
16	P	9	LYS	0	0.068	-0.081	22.145	-0.020	-0.020	0.000	0.000	0.000	0.000
17	P	9	LYS	1	0.876	1.116	25.304	0.248	0.248	0.000	0.000	0.000	0.000
18	P	10	PHE	0	0.029	-0.166	25.310	0.009	0.009	0.000	0.000	0.000	0.000
19	P	10	PHE	0	0.015	0.119	23.002	0.003	0.003	0.000	0.000	0.000	0.000
20	P	11	LYS	0	0.135	-0.178	27.840	-0.003	-0.003	0.000	0.000	0.000	0.000
21	P	11	LYS	1	0.891	1.124	32.096	0.173	0.173	0.000	0.000	0.000	0.000
22	P	12	SER	0	-0.114	-0.012	30.600	-0.011	-0.011	0.000	0.000	0.000	0.000
23	P	12	SER	0	-0.030	0.066	31.070	0.005	0.005	0.000	0.000	0.000	0.000
24	P	13	ILE	0	0.180	-0.079	31.549	0.010	0.010	0.000	0.000	0.000	0.000
25	P	13	ILE	0	-0.024	0.130	31.480	0.000	0.000	0.000	0.000	0.000	0.000
26	P	14	ARG	0	0.083	-0.080	33.806	0.011	0.011	0.000	0.000	0.000	0.000
27	P	14	ARG	1	0.841	1.068	35.229	0.162	0.162	0.000	0.000	0.000	0.000
28	P	15	GLU	0	0.077	-0.126	34.872	0.013	0.013	0.000	0.000	0.000	0.000
29	P	15	GLU	-1	-0.921	-0.835	32.679	-0.199	-0.199	0.000	0.000	0.000	0.000
30	P	16	THR	0	0.138	-0.064	35.459	0.010	0.010	0.000	0.000	0.000	0.000
31	P	16	THR	0	-0.097	0.098	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
32	P	17	MET	0	0.108	-0.116	37.046	0.007	0.007	0.000	0.000	0.000	0.000
33	P	17	MET	0	-0.087	0.115	37.991	-0.003	-0.003	0.000	0.000	0.000	0.000
34	P	18	LYS	0	0.115	-0.089	39.362	0.008	0.008	0.000	0.000	0.000	0.000
35	P	18	LYS	1	0.835	1.059	39.866	0.127	0.127	0.000	0.000	0.000	0.000
36	P	19	GLU	0	0.158	-0.208	40.033	0.008	0.008	0.000	0.000	0.000	0.000
37	P	19	GLU	-1	-0.969	-0.797	38.322	-0.151	-0.151	0.000	0.000	0.000	0.000
38	P	20	LYS	0	-0.118	-0.062	41.378	0.005	0.005	0.000	0.000	0.000	0.000
39	P	20	LYS	1	0.857	1.058	39.204	0.137	0.137	0.000	0.000	0.000	0.000
40	P	21	GLY	0	-0.003	-0.094	43.143	0.004	0.004	0.000	0.000	0.000	0.000
41	P	22	LEU	0	0.149	-0.011	43.379	0.006	0.006	0.000	0.000	0.000	0.000
42	P	22	LEU	0	-0.074	0.123	41.967	-0.002	-0.002	0.000	0.000	0.000	0.000
43	P	23	LEU	0	-0.004	-0.107	42.098	0.000	0.000	0.000	0.000	0.000	0.000
44	P	23	LEU	0	-0.129	0.092	39.808	-0.001	-0.001	0.000	0.000	0.000	0.000
45	P	24	GLY	0	0.060	-0.097	42.886	-0.001	-0.001	0.000	0.000	0.000	0.000
46	P	25	GLU	0	0.123	-0.058	45.930	0.000	0.000	0.000	0.000	0.000	0.000
47	P	25	GLU	-1	-0.960	-0.779	46.841	-0.096	-0.096	0.000	0.000	0.000	0.000
48	P	26	PHE	0	0.173	-0.081	43.042	0.003	0.003	0.000	0.000	0.000	0.000
49	P	26	PHE	0	-0.102	0.115	38.891	-0.002	-0.002	0.000	0.000	0.000	0.000
50	P	27	LEU	0	0.045	-0.240	42.797	-0.003	-0.003	0.000	0.000	0.000	0.000
51	P	27	LEU	0	-0.086	0.123	40.609	-0.001	-0.001	0.000	0.000	0.000	0.000
52	P	28	ARG	0	-0.040	-0.017	43.648	-0.002	-0.002	0.000	0.000	0.000	0.000
53	P	28	ARG	1	0.841	1.053	46.802	0.092	0.092	0.000	0.000	0.000	0.000
54	P	29	THR	0	0.007	-0.085	45.829	0.004	0.004	0.000	0.000	0.000	0.000
55	P	29	THR	0	-0.049	0.062	46.130	0.002	0.002	0.000	0.000	0.000	0.000
56	P	30	HIS	0	0.095	-0.097	42.634	0.003	0.003	0.000	0.000	0.000	0.000
57	P	30	HIS	0	-0.138	0.078	41.767	-0.002	-0.002	0.000	0.000	0.000	0.000
58	P	31	LYS	0	0.175	-0.079	42.819	-0.002	-0.002	0.000	0.000	0.000	0.000
59	P	31	LYS	1	0.835	1.090	41.713	0.111	0.111	0.000	0.000	0.000	0.000
60	P	32	TYR	0	0.056	-0.130	38.460	0.000	0.000	0.000	0.000	0.000	0.000
61	P	32	TYR	0	-0.083	0.093	33.170	-0.005	-0.005	0.000	0.000	0.000	0.000
62	P	33	ASP	0	0.062	-0.135	38.223	0.001	0.001	0.000	0.000	0.000	0.000
63	P	33	ASP	-1	-0.928	-0.802	37.513	-0.134	-0.134	0.000	0.000	0.000	0.000
64	P	34	PRO	0	-0.015	-0.120	33.266	-0.006	-0.006	0.000	0.000	0.000	0.000
65	P	35	ALA	0	0.118	-0.013	32.830	-0.016	-0.016	0.000	0.000	0.000	0.000
66	P	35	ALA	0	-0.032	0.138	34.805	0.002	0.002	0.000	0.000	0.000	0.000
67	P	36	TRP	0	-0.005	-0.139	33.705	-0.002	-0.002	0.000	0.000	0.000	0.000
68	P	36	TRP	0	-0.070	0.103	35.729	0.001	0.001	0.000	0.000	0.000	0.000
69	P	37	LYS	0	0.101	-0.065	30.491	0.004	0.004	0.000	0.000	0.000	0.000
70	P	37	LYS	1	0.849	1.050	25.569	0.287	0.287	0.000	0.000	0.000	0.000
71	P	38	TYR	0	0.088	-0.087	29.406	-0.010	-0.010	0.000	0.000	0.000	0.000
72	P	38	TYR	0	-0.125	0.067	26.992	-0.010	-0.010	0.000	0.000	0.000	0.000
73	P	39	ARG	0	0.043	-0.066	30.367	0.001	0.001	0.000	0.000	0.000	0.000
74	P	39	ARG	1	0.871	1.043	34.742	0.126	0.126	0.000	0.000	0.000	0.000
75	P	40	PHE	0	-0.034	-0.118	31.425	0.012	0.012	0.000	0.000	0.000	0.000
76	P	40	PHE	0	-0.055	0.108	30.386	-0.001	-0.001	0.000	0.000	0.000	0.000
77	P	41	GLY	0	0.093	-0.077	29.895	-0.006	-0.006	0.000	0.000	0.000	0.000
78	P	42	ASP	0	0.040	0.002	28.956	-0.001	-0.001	0.000	0.000	0.000	0.000
79	P	42	ASP	-1	-0.959	-0.855	30.094	-0.172	-0.172	0.000	0.000	0.000	0.000
80	P	43	LEU	0	-0.129	-0.147	25.120	-0.014	-0.014	0.000	0.000	0.000	0.000
81	P	43	LEU	0	0.080	0.036	22.746	-0.005	-0.005	0.000	0.000	0.000	0.000

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