FMO DATABASE

FMODB ID: 1453Z

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	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	29
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-95631.968711
FMO2-HF: Nuclear repulsion	83478.932191
FMO2-HF: Total energy	-12153.03652
FMO2-MP2: Total energy	-12188.394815

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.
6.535	-3.961	16.698	-0.487	-5.716	0.034

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 : 0.094 / q_NPA : 0.064

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	A	3	GLN	0	0.043	0.014	3.328	-5.007	-2.056	0.532	-1.027	-2.457	0.006
4	A	4	GLY	0	-0.077	-0.045	1.544	1.847	-2.764	16.132	-8.652	-2.869	0.028
5	A	5	THR	0	-0.072	-0.036	2.525	9.387	0.551	0.034	9.192	-0.390	0.000
6	A	6	PHE	0	0.086	0.017	6.038	0.130	0.130	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.035	0.035	9.718	0.052	0.052	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.047	0.001	8.661	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.865	-0.993	10.355	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.039	0.031	12.491	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.007	-0.004	15.313	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.954	0.992	14.873	0.178	0.178	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.026	0.032	19.473	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.028	-0.013	20.760	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.782	-0.910	21.291	-0.172	-0.172	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.091	-0.052	23.071	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.870	0.940	24.656	0.076	0.076	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.800	0.895	25.851	0.110	0.110	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.019	0.014	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.046	0.001	29.516	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.818	-0.895	30.070	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.040	0.019	32.343	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.035	0.030	34.074	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.050	-0.034	35.165	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.065	-0.023	36.499	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.090	-0.021	36.941	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.053	-0.071	39.095	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.026	0.035	40.258	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.004	0.003	41.747	0.001	0.001	0.000	0.000	0.000	0.000

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