FMO DATABASE

FMODB ID: GN841

Calculation Name: 1BH0-A-Xray372

Preferred Name: Glucagon

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BH0

Chain ID: A

ChEMBL ID: CHEMBL5736

UniProt ID: P01275

Base Structure: X-ray

Registration Date: 2023-03-13

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	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	29
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-95213.206576
FMO2-HF: Nuclear repulsion	83059.648596
FMO2-HF: Total energy	-12153.55798
FMO2-MP2: Total energy	-12188.770504

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(A:1:HIS)

Summations of interaction energy for fragment #1(A:1:HIS)

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.
-0.941	-1.171	5.89	-0.996	-4.663	0.019

Interaction energy analysis for fragmet #1(A:1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.097 / q_NPA : 0.058

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

Sort

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	A	3	GLN	0	0.014	0.006	3.334	-5.391	-1.057	0.361	-2.074	-2.621	0.005
4	A	4	GLY	0	-0.029	0.009	1.869	-2.258	-1.987	5.264	-3.873	-1.662	0.013
5	A	5	THR	0	-0.056	-0.033	2.463	6.409	1.574	0.265	4.951	-0.380	0.001
6	A	6	PHE	0	0.071	0.023	6.242	0.099	0.099	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.029	0.014	9.646	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.031	-0.019	8.934	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.872	-0.929	10.885	0.069	0.069	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.061	0.022	12.765	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.001	-0.004	15.091	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.920	0.964	15.031	0.054	0.054	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.006	0.015	19.332	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.029	-0.012	20.786	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.824	-0.924	20.993	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.037	-0.032	23.176	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.893	0.952	24.627	0.064	0.064	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.832	0.915	25.668	0.096	0.096	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.019	0.011	27.845	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.018	-0.006	29.584	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.840	-0.918	29.442	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.010	0.011	32.273	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.015	-0.001	33.873	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.056	-0.027	35.387	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.008	-0.013	36.662	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.065	-0.029	37.146	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.045	-0.023	39.579	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.010	0.015	40.605	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.024	0.001	42.009	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1:HIS)