FMO DATABASE

FMODB ID: K3M33

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	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	43
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-167647.043678
FMO2-HF: Nuclear repulsion	150089.968706
FMO2-HF: Total energy	-17557.074972
FMO2-MP2: Total energy	-17609.201246

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.
0.531	3.066	0.153	-1.215	-1.474	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 : 0.037 / q_NPA : 0.022

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	-0.016	-0.007	2.858	-0.654	1.878	0.154	-1.213	-1.473	0.007
4	P	4	LYS	1	0.981	0.980	5.212	0.447	0.450	-0.001	-0.002	-0.001	0.000
5	P	5	VAL	0	0.029	0.017	8.835	0.140	0.140	0.000	0.000	0.000	0.000
6	P	6	PRO	0	-0.037	-0.009	11.570	-0.003	-0.003	0.000	0.000	0.000	0.000
7	P	7	LEU	0	0.036	0.015	14.796	0.017	0.017	0.000	0.000	0.000	0.000
8	P	8	LYS	1	0.957	0.972	18.000	0.145	0.145	0.000	0.000	0.000	0.000
9	P	9	LYS	1	0.893	0.967	21.450	0.130	0.130	0.000	0.000	0.000	0.000
10	P	10	PHE	0	0.046	0.010	22.161	0.014	0.014	0.000	0.000	0.000	0.000
11	P	11	LYS	1	0.803	0.887	27.234	0.081	0.081	0.000	0.000	0.000	0.000
12	P	12	SER	0	-0.006	-0.038	30.104	-0.002	-0.002	0.000	0.000	0.000	0.000
13	P	13	ILE	0	0.107	0.038	30.837	0.008	0.008	0.000	0.000	0.000	0.000
14	P	14	ARG	1	0.956	0.985	33.336	0.118	0.118	0.000	0.000	0.000	0.000
15	P	15	GLU	-1	-0.792	-0.871	31.933	-0.116	-0.116	0.000	0.000	0.000	0.000
16	P	16	THR	0	0.037	0.012	33.899	0.007	0.007	0.000	0.000	0.000	0.000
17	P	17	MET	0	-0.001	-0.006	36.555	0.004	0.004	0.000	0.000	0.000	0.000
18	P	18	LYS	1	0.941	0.970	38.921	0.084	0.084	0.000	0.000	0.000	0.000
19	P	19	GLU	-1	-0.798	-0.870	37.214	-0.075	-0.075	0.000	0.000	0.000	0.000
20	P	20	LYS	1	0.876	0.958	38.386	0.071	0.071	0.000	0.000	0.000	0.000
21	P	21	GLY	0	0.030	-0.001	42.638	0.003	0.003	0.000	0.000	0.000	0.000
22	P	22	LEU	0	0.048	0.021	41.730	0.001	0.001	0.000	0.000	0.000	0.000
23	P	23	LEU	0	-0.077	-0.037	39.059	-0.002	-0.002	0.000	0.000	0.000	0.000
24	P	24	GLY	0	0.047	0.022	42.421	-0.001	-0.001	0.000	0.000	0.000	0.000
25	P	25	GLU	-1	-0.885	-0.950	45.471	-0.057	-0.057	0.000	0.000	0.000	0.000
26	P	26	PHE	0	0.066	0.051	38.587	-0.001	-0.001	0.000	0.000	0.000	0.000
27	P	27	LEU	0	-0.075	-0.065	39.600	-0.003	-0.003	0.000	0.000	0.000	0.000
28	P	28	ARG	1	0.901	0.966	43.127	0.059	0.059	0.000	0.000	0.000	0.000
29	P	29	THR	0	0.007	0.008	45.249	0.003	0.003	0.000	0.000	0.000	0.000
30	P	30	HIS	0	-0.063	-0.033	41.217	0.000	0.000	0.000	0.000	0.000	0.000
31	P	31	LYS	1	0.930	0.990	41.243	0.088	0.088	0.000	0.000	0.000	0.000
32	P	32	TYR	0	-0.012	-0.022	33.032	-0.004	-0.004	0.000	0.000	0.000	0.000
33	P	33	ASP	-1	-0.857	-0.931	37.792	-0.110	-0.110	0.000	0.000	0.000	0.000
34	P	34	PRO	0	-0.001	-0.014	33.114	-0.004	-0.004	0.000	0.000	0.000	0.000
35	P	35	ALA	0	0.016	0.017	32.889	-0.010	-0.010	0.000	0.000	0.000	0.000
36	P	36	TRP	0	-0.021	-0.041	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
37	P	37	LYS	1	0.910	0.973	25.311	0.220	0.220	0.000	0.000	0.000	0.000
38	P	38	TYR	0	0.018	-0.015	26.620	-0.013	-0.013	0.000	0.000	0.000	0.000
39	P	39	ARG	1	0.902	0.964	30.421	0.106	0.106	0.000	0.000	0.000	0.000
40	P	40	PHE	0	-0.013	0.001	30.249	0.006	0.006	0.000	0.000	0.000	0.000
41	P	41	GLY	0	0.054	0.037	29.938	-0.008	-0.008	0.000	0.000	0.000	0.000
42	P	42	ASP	-1	-0.922	-0.925	28.991	-0.142	-0.142	0.000	0.000	0.000	0.000
43	P	43	LEU	0	-0.055	-0.049	23.230	-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)