FMO DATABASE

FMODB ID: G5Y61

Calculation Name: 1DQ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DQ7

Chain ID: A

ChEMBL ID:

UniProt ID: P60277

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-352610.968849
FMO2-HF: Nuclear repulsion	326030.136672
FMO2-HF: Total energy	-26580.832177
FMO2-MP2: Total energy	-26651.906412

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:GLY)

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

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.
-23.437	-22.111	15.136	-8.456	-8.006	-0.091

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.086 / q_NPA : -0.039

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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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	ASP	-1	-0.813	-0.886	3.813	-5.764	-3.912	-0.012	-1.063	-0.777	0.004
4	A	4	GLY	0	-0.038	-0.028	6.225	0.687	0.687	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.098	-0.074	9.204	0.053	0.053	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.054	0.048	9.788	0.104	0.104	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.025	-0.030	11.189	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.812	-0.904	13.738	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.045	-0.031	16.391	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.868	-0.922	17.463	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.043	-0.024	17.004	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.005	0.040	18.036	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.055	0.033	15.330	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.011	0.003	14.716	0.075	0.075	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.025	0.011	17.835	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.128	-0.057	14.772	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.013	-0.001	20.923	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.032	0.000	21.692	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.096	0.042	17.641	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.013	-0.003	16.990	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.009	0.005	17.553	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.010	0.007	13.736	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.074	0.059	12.456	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.013	0.034	12.910	0.037	0.037	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.007	0.008	13.053	0.061	0.061	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.084	-0.053	7.359	0.415	0.415	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.008	-0.008	9.111	0.146	0.146	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.924	-0.957	10.660	0.373	0.373	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.785	0.898	9.241	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.811	0.879	7.390	-0.590	-0.590	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.049	0.043	5.013	0.705	0.705	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.906	-0.941	5.620	0.497	0.497	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.121	-0.100	7.334	0.309	0.309	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.033	0.005	8.981	-0.265	-0.265	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.065	-0.027	11.585	0.126	0.126	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.799	-0.885	16.206	-0.585	-0.585	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.053	-0.049	18.175	0.033	0.033	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.034	-0.017	21.304	0.044	0.044	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.052	0.057	17.355	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.040	-0.035	19.246	0.043	0.043	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.021	-0.019	16.765	0.060	0.060	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.012	0.015	21.638	0.030	0.030	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.016	-0.008	21.136	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.021	-0.028	16.642	0.031	0.031	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.030	0.018	9.470	0.046	0.046	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.838	-0.891	6.390	-1.648	-1.648	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.832	-0.921	1.861	-18.821	-20.104	12.000	-6.430	-4.288	-0.075
48	A	51	LEU	0	-0.037	-0.022	2.494	4.679	4.007	2.103	0.313	-1.744	-0.008
49	A	52	PRO	0	0.011	0.000	2.642	-2.463	-1.092	1.043	-1.271	-1.143	-0.012
50	A	53	THR	0	0.074	0.034	3.863	-1.412	-1.354	0.002	-0.005	-0.054	0.000
51	A	54	PRO	0	-0.131	-0.061	5.542	-0.454	-0.454	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.040	-0.017	7.412	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.025	0.018	8.102	-0.211	-0.211	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.048	0.027	8.054	0.003	0.003	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.773	0.893	11.101	0.447	0.447	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.077	0.043	14.102	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.037	-0.029	15.907	0.042	0.042	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.019	0.012	19.337	0.034	0.034	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.913	0.937	22.311	0.143	0.143	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.858	0.909	19.936	0.085	0.085	0.000	0.000	0.000	0.000

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