FMO DATABASE

FMODB ID: G6Q91

Calculation Name: 1Z9F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z9F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ73

Base Structure: X-ray

Registration Date: 2023-06-21

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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-669141.791194
FMO2-HF: Nuclear repulsion	631692.962781
FMO2-HF: Total energy	-37448.828413
FMO2-MP2: Total energy	-37557.843724

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-3.021	-0.368	-0.009	-1.177	-1.468	0.004

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.021

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	2	SER	0	-0.009	0.003	3.794	-2.713	-0.060	-0.009	-1.177	-1.468	0.004
4	A	3	PHE	0	-0.010	0.002	5.907	-0.593	-0.593	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.017	-0.006	7.201	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.033	-0.015	9.781	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.903	0.953	12.496	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.028	-0.013	14.388	0.031	0.031	0.000	0.000	0.000	0.000
9	A	8	ILE	0	0.021	-0.003	17.417	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.021	0.005	20.361	0.012	0.012	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.048	0.009	23.970	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.037	0.027	27.056	0.006	0.006	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.906	0.962	29.940	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.022	0.036	29.740	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.009	-0.006	32.762	0.002	0.002	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.936	0.952	34.398	0.036	0.036	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.789	-0.868	33.998	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	17	PRO	0	-0.004	0.004	30.734	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.948	-0.966	31.506	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.865	-0.939	29.636	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.900	0.958	28.375	0.198	0.198	0.000	0.000	0.000	0.000
22	A	21	TYR	0	0.015	0.005	29.006	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.040	-0.009	25.225	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.089	-0.099	23.894	0.020	0.020	0.000	0.000	0.000	0.000
25	A	24	SER	0	0.604	0.612	27.915	0.012	0.012	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.394	-0.298	26.046	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.085	-0.076	24.159	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.145	-0.111	25.346	0.006	0.006	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.021	-0.016	24.360	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.001	-0.003	26.009	0.018	0.018	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.065	-0.021	26.165	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.074	0.017	25.897	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.026	0.000	27.978	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.003	0.000	25.859	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.014	-0.009	30.076	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.003	-0.016	27.089	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.960	-0.974	30.462	0.055	0.055	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.860	0.946	31.371	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	49	THR	0	0.025	0.010	35.034	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	50	THR	0	-0.010	-0.032	33.171	0.005	0.005	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.841	-0.889	29.013	0.072	0.072	0.000	0.000	0.000	0.000
42	A	52	PHE	0	-0.004	-0.019	30.517	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	53	PHE	0	0.025	0.016	24.703	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.910	0.957	26.212	0.084	0.084	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.006	0.000	22.991	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.013	-0.012	21.819	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	57	THR	0	0.003	-0.001	21.647	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	58	PHE	0	0.063	0.006	20.100	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.034	0.025	21.832	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.947	0.941	23.081	0.190	0.190	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.007	0.020	20.148	0.025	0.025	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.003	0.010	23.680	0.022	0.022	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.825	-0.909	25.800	-0.185	-0.185	0.000	0.000	0.000	0.000
54	A	64	PHE	0	-0.065	-0.031	26.129	0.015	0.015	0.000	0.000	0.000	0.000
55	A	65	ALA	0	0.020	-0.010	26.591	0.016	0.016	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.982	0.987	28.469	0.119	0.119	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.035	-0.020	31.440	0.005	0.005	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.061	-0.010	30.739	0.006	0.006	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.079	-0.019	27.670	0.011	0.011	0.000	0.000	0.000	0.000
60	A	70	THR	0	0.004	-0.003	32.340	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.848	0.895	34.905	0.043	0.043	0.000	0.000	0.000	0.000
62	A	72	GLY	0	-0.017	-0.009	36.379	0.001	0.001	0.000	0.000	0.000	0.000
63	A	73	ARG	1	0.917	0.972	32.680	0.025	0.025	0.000	0.000	0.000	0.000
64	A	74	LEU	0	-0.026	-0.005	30.911	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	75	VAL	0	0.013	-0.003	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.019	0.013	21.292	0.009	0.009	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.036	-0.038	21.341	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.824	-0.902	15.292	0.108	0.108	0.000	0.000	0.000	0.000
69	A	79	GLY	0	0.041	0.015	15.965	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.901	-0.917	11.098	-0.296	-0.296	0.000	0.000	0.000	0.000
71	A	81	MET	0	0.004	0.016	15.674	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	82	ARG	1	0.829	0.912	12.555	0.312	0.312	0.000	0.000	0.000	0.000
73	A	83	MET	0	0.034	0.020	18.854	0.016	0.016	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.950	0.984	21.153	0.152	0.152	0.000	0.000	0.000	0.000
75	A	85	ARG	1	1.017	1.017	17.628	0.097	0.097	0.000	0.000	0.000	0.000
76	A	93	LYS	1	0.930	0.947	23.341	0.147	0.147	0.000	0.000	0.000	0.000
77	A	94	ARG	1	0.979	0.982	26.880	0.054	0.054	0.000	0.000	0.000	0.000
78	A	95	VAL	0	-0.023	-0.017	23.872	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	96	SER	0	0.018	0.016	25.821	0.017	0.017	0.000	0.000	0.000	0.000
80	A	97	PRO	0	-0.001	-0.019	23.331	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	98	GLU	-1	-0.900	-0.946	22.055	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.027	0.003	19.445	0.000	0.000	0.000	0.000	0.000	0.000
83	A	100	VAL	0	-0.016	0.005	17.001	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	101	ALA	0	0.004	0.002	17.312	0.008	0.008	0.000	0.000	0.000	0.000
85	A	102	ASN	0	-0.028	-0.029	15.079	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	103	VAL	0	-0.024	-0.018	17.135	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	104	VAL	0	0.026	0.002	19.861	0.009	0.009	0.000	0.000	0.000	0.000
88	A	105	ARG	1	0.951	0.990	20.284	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	106	PHE	0	0.020	0.006	25.963	0.005	0.005	0.000	0.000	0.000	0.000
90	A	107	MET	0	-0.030	-0.011	28.151	0.008	0.008	0.000	0.000	0.000	0.000
91	A	108	ASP	-1	-0.857	-0.929	30.621	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)