FMO DATABASE

FMODB ID: 85GMY

Calculation Name: 1H75-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H75

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC65

Base Structure: X-ray

Registration Date: 2023-06-22

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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-492714.718031
FMO2-HF: Nuclear repulsion	461226.33763
FMO2-HF: Total energy	-31488.380401
FMO2-MP2: Total energy	-31576.702953

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:MET)

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

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.
-8.091	-1.114	3.917	-2.883	-8.01	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.013

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	ILE	0	0.028	0.011	2.368	-3.295	-0.219	1.672	-1.533	-3.214	-0.005
4	A	4	THR	0	-0.038	-0.045	4.542	0.296	0.394	-0.001	-0.018	-0.079	0.000
5	A	5	ILE	0	-0.033	-0.023	8.122	0.221	0.221	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.041	0.021	10.837	0.048	0.048	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.001	-0.025	14.011	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.891	0.906	16.934	0.132	0.132	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.009	-0.011	20.778	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.882	-0.941	23.290	-0.133	-0.133	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.027	0.037	15.713	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.048	0.017	20.102	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.038	0.018	17.784	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.002	0.012	15.520	-0.081	-0.081	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.041	0.016	16.631	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.000	-0.023	11.122	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.888	0.932	11.960	0.432	0.432	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.863	0.919	12.838	0.443	0.443	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.026	-0.008	12.604	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.005	0.024	7.509	-0.172	-0.172	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.744	-0.844	10.028	-0.699	-0.699	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.063	-0.040	12.819	0.020	0.020	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.780	0.884	9.140	0.981	0.981	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.001	0.014	10.356	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.028	-0.019	6.209	-0.170	-0.170	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.868	-0.918	6.654	-1.192	-1.192	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.072	-0.057	6.560	-0.711	-0.711	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.792	-0.842	8.129	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.036	-0.034	10.355	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.037	0.025	12.812	0.066	0.066	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.024	-0.019	15.325	0.029	0.029	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.053	0.007	17.335	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.821	-0.870	19.721	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.898	0.946	21.964	0.126	0.126	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.004	0.010	18.660	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.058	0.022	20.702	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.858	-0.919	19.787	0.077	0.077	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.015	0.008	16.638	0.015	0.015	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.018	-0.019	18.262	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.985	-0.992	20.499	0.038	0.038	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.043	0.020	17.113	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.027	-0.018	14.354	0.017	0.017	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.918	0.959	18.061	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.020	0.000	20.455	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.058	-0.030	15.851	0.058	0.058	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.003	0.016	18.518	0.008	0.008	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.011	0.001	13.908	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.929	0.951	19.570	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.024	0.005	18.460	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.033	0.023	17.689	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.006	-0.023	13.681	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.023	-0.013	12.555	0.039	0.039	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.046	-0.009	7.128	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.023	0.004	7.063	0.202	0.202	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.007	-0.001	2.964	-1.821	-1.195	0.573	-0.274	-0.925	0.002
56	A	57	GLY	0	0.039	0.026	3.271	0.748	2.092	0.324	-0.448	-1.220	-0.004
57	A	58	ASP	-1	-0.912	-0.954	3.846	1.346	1.459	0.007	-0.019	-0.101	0.000
58	A	59	LEU	0	-0.089	-0.031	4.715	-0.938	-0.785	-0.001	-0.017	-0.135	0.000
59	A	60	SER	0	0.027	0.006	7.370	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.018	-0.017	6.438	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.005	-0.011	12.530	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.002	0.005	14.956	0.012	0.012	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.044	-0.037	14.317	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.853	0.898	12.512	0.128	0.128	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.029	0.010	11.830	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.794	-0.864	11.576	-0.255	-0.255	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.003	0.008	8.771	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.005	0.001	7.334	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.030	0.015	7.023	-0.409	-0.409	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.891	0.938	6.196	-0.440	-0.440	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.001	0.008	2.348	-0.552	0.405	1.142	-0.532	-1.567	0.000
72	A	73	HIS	0	-0.003	0.004	3.083	-1.888	-1.444	0.202	-0.035	-0.611	-0.005
73	A	74	PRO	0	-0.010	0.011	4.634	-0.291	-0.125	-0.001	-0.007	-0.158	0.000
74	A	75	ALA	0	0.015	0.007	5.593	0.506	0.506	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.016	-0.005	7.898	-0.052	-0.052	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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