FMO DATABASE

FMODB ID: MN31Z

Calculation Name: 1XHM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XHM

Chain ID: B

ChEMBL ID:

UniProt ID: P62871

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	46
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-159586.714477
FMO2-HF: Nuclear repulsion	141418.679925
FMO2-HF: Total energy	-18168.034552
FMO2-MP2: Total energy	-18219.27777

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(B:7:ALA)

Summations of interaction energy for fragment #1(B:7: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.
-5.279	-1.834	0.669	-1.523	-2.591	0.011

Interaction energy analysis for fragmet #1(B:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.020

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	B	9	ILE	0	0.062	0.012	2.995	-3.666	-0.398	0.670	-1.500	-2.438	0.011
4	B	10	ALA	0	0.017	0.010	4.745	-0.830	-0.653	-0.001	-0.023	-0.153	0.000
5	B	11	GLN	0	0.029	-0.006	6.579	0.004	0.004	0.000	0.000	0.000	0.000
6	B	12	ALA	0	0.032	0.029	7.092	-0.019	-0.019	0.000	0.000	0.000	0.000
7	B	13	ARG	1	0.944	0.982	8.128	-0.325	-0.325	0.000	0.000	0.000	0.000
8	B	14	LYS	1	0.927	0.950	10.235	-0.070	-0.070	0.000	0.000	0.000	0.000
9	B	15	LEU	0	0.037	0.029	12.331	-0.032	-0.032	0.000	0.000	0.000	0.000
10	B	16	VAL	0	0.036	0.016	12.930	-0.048	-0.048	0.000	0.000	0.000	0.000
11	B	17	GLU	-1	-0.957	-0.979	14.321	0.101	0.101	0.000	0.000	0.000	0.000
12	B	18	GLN	0	0.029	0.007	16.108	-0.038	-0.038	0.000	0.000	0.000	0.000
13	B	19	LEU	0	0.040	0.013	16.403	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	20	LYS	1	0.867	0.936	17.307	-0.288	-0.288	0.000	0.000	0.000	0.000
15	B	21	MET	0	-0.037	-0.016	19.545	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	22	GLU	-1	-0.923	-0.950	22.185	0.097	0.097	0.000	0.000	0.000	0.000
17	B	23	ALA	0	-0.048	-0.025	23.406	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	24	ASN	0	-0.065	-0.040	24.929	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	25	ILE	0	-0.007	0.013	26.832	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	26	ASP	-1	-0.895	-0.940	29.878	0.066	0.066	0.000	0.000	0.000	0.000
21	B	27	ARG	1	0.888	0.948	27.509	-0.097	-0.097	0.000	0.000	0.000	0.000
22	B	28	ILE	0	0.004	0.000	34.765	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	29	LYS	1	0.910	0.956	37.472	-0.057	-0.057	0.000	0.000	0.000	0.000
24	B	30	VAL	0	0.116	0.038	37.612	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	31	SER	0	0.008	0.007	39.988	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	32	LYS	1	0.958	0.985	42.134	-0.041	-0.041	0.000	0.000	0.000	0.000
27	B	33	ALA	0	0.057	0.040	39.892	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	34	ALA	0	0.003	-0.008	41.961	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	35	ALA	0	0.004	0.000	44.134	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	36	ASP	-1	-0.864	-0.953	43.755	0.030	0.030	0.000	0.000	0.000	0.000
31	B	37	LEU	0	-0.045	-0.016	41.174	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	38	MET	0	-0.014	-0.008	45.486	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	39	ALA	0	0.044	0.035	48.934	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	40	TYR	0	-0.032	-0.018	47.343	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	41	CYS	0	-0.004	-0.017	47.771	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	42	GLU	-1	-0.916	-0.965	50.549	0.019	0.019	0.000	0.000	0.000	0.000
37	B	43	ALA	0	-0.066	-0.026	52.592	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	44	HIS	1	0.835	0.913	50.523	-0.014	-0.014	0.000	0.000	0.000	0.000
39	B	45	ALA	0	0.083	0.061	53.757	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	46	LYS	1	0.891	0.955	55.285	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	47	GLU	-1	-0.944	-0.989	54.902	0.009	0.009	0.000	0.000	0.000	0.000
42	B	48	ASP	-1	-0.875	-0.924	51.841	0.010	0.010	0.000	0.000	0.000	0.000
43	B	49	PRO	0	0.009	-0.001	55.032	0.000	0.000	0.000	0.000	0.000	0.000
44	B	50	LEU	0	-0.098	-0.028	51.960	0.000	0.000	0.000	0.000	0.000	0.000
45	B	51	LEU	0	-0.050	-0.033	53.192	0.001	0.001	0.000	0.000	0.000	0.000
46	B	52	THR	0	-0.063	-0.026	57.414	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ALA)