FMO DATABASE

FMODB ID: 98G12

Calculation Name: 1Z9M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z9M

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N126

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	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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-759303.127714
FMO2-HF: Nuclear repulsion	718941.832314
FMO2-HF: Total energy	-40361.2954
FMO2-MP2: Total energy	-40478.749929

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:38:GLN)

Summations of interaction energy for fragment #1(A:38:GLN)

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.
0.181	3.18	-0.036	-1.546	-1.417	0.002

Interaction energy analysis for fragmet #1(A:38:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.017

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	40	ASP	-1	-0.787	-0.866	3.801	0.482	3.426	-0.035	-1.540	-1.369	0.002
4	A	41	SER	0	0.027	-0.004	6.800	0.421	0.421	0.000	0.000	0.000	0.000
5	A	42	GLN	0	-0.091	-0.050	4.733	-0.177	-0.122	-0.001	-0.006	-0.048	0.000
6	A	43	PRO	0	-0.011	-0.015	6.993	0.448	0.448	0.000	0.000	0.000	0.000
7	A	44	TRP	0	-0.048	-0.013	8.200	0.084	0.084	0.000	0.000	0.000	0.000
8	A	45	THR	0	0.022	-0.007	10.142	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.041	-0.005	12.993	0.070	0.070	0.000	0.000	0.000	0.000
10	A	47	ASP	-1	-0.844	-0.910	15.461	0.200	0.200	0.000	0.000	0.000	0.000
11	A	48	GLU	-1	-0.924	-0.961	18.479	0.334	0.334	0.000	0.000	0.000	0.000
12	A	49	THR	0	-0.029	-0.009	21.910	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	50	VAL	0	-0.016	-0.013	25.010	0.012	0.012	0.000	0.000	0.000	0.000
14	A	51	VAL	0	-0.005	0.017	28.209	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	52	ALA	0	0.034	0.008	31.948	0.000	0.000	0.000	0.000	0.000	0.000
16	A	53	GLY	0	-0.024	-0.009	33.775	0.001	0.001	0.000	0.000	0.000	0.000
17	A	54	GLY	0	-0.040	-0.017	32.144	0.002	0.002	0.000	0.000	0.000	0.000
18	A	55	THR	0	-0.043	-0.041	28.605	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	56	VAL	0	0.023	0.034	23.917	0.014	0.014	0.000	0.000	0.000	0.000
20	A	57	VAL	0	-0.012	-0.023	22.325	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	58	LEU	0	0.022	0.027	20.019	0.019	0.019	0.000	0.000	0.000	0.000
22	A	59	LYS	1	0.863	0.911	16.820	-0.450	-0.450	0.000	0.000	0.000	0.000
23	A	60	CYS	0	-0.064	-0.015	14.064	0.014	0.014	0.000	0.000	0.000	0.000
24	A	61	GLN	0	0.009	-0.006	12.673	0.046	0.046	0.000	0.000	0.000	0.000
25	A	62	VAL	0	0.064	0.028	9.708	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	63	LYS	1	0.784	0.887	7.560	-1.964	-1.964	0.000	0.000	0.000	0.000
27	A	64	ASP	-1	-0.890	-0.953	10.163	-0.121	-0.121	0.000	0.000	0.000	0.000
28	A	65	HIS	0	0.021	0.014	11.639	-0.245	-0.245	0.000	0.000	0.000	0.000
29	A	66	GLU	-1	-0.852	-0.928	12.420	-0.927	-0.927	0.000	0.000	0.000	0.000
30	A	67	ASP	-1	-0.940	-0.969	15.674	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	68	SER	0	-0.084	-0.030	15.967	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	69	SER	0	-0.020	-0.022	17.562	0.029	0.029	0.000	0.000	0.000	0.000
33	A	70	LEU	0	0.066	0.035	14.202	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	71	GLN	0	-0.027	-0.030	17.839	0.025	0.025	0.000	0.000	0.000	0.000
35	A	72	TRP	0	0.021	0.021	17.250	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	73	SER	0	-0.033	-0.022	19.925	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	74	ASN	0	0.043	0.000	21.653	0.002	0.002	0.000	0.000	0.000	0.000
38	A	75	PRO	0	0.062	0.043	22.979	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	76	ALA	0	-0.064	-0.014	24.130	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	77	GLN	0	-0.029	-0.025	19.465	0.001	0.001	0.000	0.000	0.000	0.000
41	A	78	GLN	0	-0.008	0.011	23.742	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	79	THR	0	0.005	-0.007	23.982	0.010	0.010	0.000	0.000	0.000	0.000
43	A	80	LEU	0	-0.024	-0.016	23.901	0.010	0.010	0.000	0.000	0.000	0.000
44	A	81	TYR	0	-0.027	-0.023	23.991	0.013	0.013	0.000	0.000	0.000	0.000
45	A	82	PHE	0	0.019	0.026	22.226	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	83	GLY	0	0.042	0.025	22.068	0.004	0.004	0.000	0.000	0.000	0.000
47	A	84	GLU	-1	-0.924	-0.977	23.185	0.048	0.048	0.000	0.000	0.000	0.000
48	A	85	LYS	1	0.914	0.953	26.088	0.045	0.045	0.000	0.000	0.000	0.000
49	A	86	ARG	1	0.868	0.923	27.314	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	87	ALA	0	-0.015	-0.007	27.654	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	88	LEU	0	-0.022	0.004	28.980	0.004	0.004	0.000	0.000	0.000	0.000
52	A	89	ARG	1	0.902	0.944	30.847	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.760	-0.870	31.828	0.033	0.033	0.000	0.000	0.000	0.000
54	A	91	ASN	0	-0.052	-0.040	33.100	0.004	0.004	0.000	0.000	0.000	0.000
55	A	92	ARG	1	0.737	0.839	31.686	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	93	ILE	0	0.012	0.017	27.528	0.010	0.010	0.000	0.000	0.000	0.000
57	A	94	GLN	0	-0.021	0.004	29.231	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	95	LEU	0	0.008	0.016	24.476	0.003	0.003	0.000	0.000	0.000	0.000
59	A	96	VAL	0	-0.057	-0.036	24.325	0.003	0.003	0.000	0.000	0.000	0.000
60	A	97	THR	0	-0.006	-0.025	21.909	0.000	0.000	0.000	0.000	0.000	0.000
61	A	98	SER	0	0.020	0.011	22.078	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	99	THR	0	-0.044	-0.018	19.906	0.001	0.001	0.000	0.000	0.000	0.000
63	A	100	PRO	0	0.029	-0.001	18.848	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	101	HIS	0	-0.001	0.013	14.115	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	102	GLU	-1	-0.821	-0.884	15.188	0.416	0.416	0.000	0.000	0.000	0.000
66	A	103	LEU	0	-0.011	0.019	17.585	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	104	SER	0	0.008	-0.003	18.940	0.015	0.015	0.000	0.000	0.000	0.000
68	A	105	ILE	0	-0.011	0.006	21.342	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	106	SER	0	0.003	0.005	24.054	0.014	0.014	0.000	0.000	0.000	0.000
70	A	107	ILE	0	0.034	0.019	25.762	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	108	SER	0	-0.036	-0.027	28.883	0.007	0.007	0.000	0.000	0.000	0.000
72	A	109	ASN	0	-0.042	-0.031	32.098	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	110	VAL	0	0.014	0.012	28.926	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	111	ALA	0	0.039	0.007	31.954	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	112	LEU	0	0.073	0.022	31.430	0.001	0.001	0.000	0.000	0.000	0.000
76	A	113	ALA	0	-0.053	-0.016	31.007	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	114	ASP	-1	-0.760	-0.831	28.434	0.044	0.044	0.000	0.000	0.000	0.000
78	A	115	GLU	-1	-0.848	-0.907	26.835	0.069	0.069	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.006	-0.008	24.142	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	117	GLU	-1	-0.868	-0.909	17.794	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	118	TYR	0	-0.051	-0.035	20.049	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	119	THR	0	0.003	-0.009	15.290	0.006	0.006	0.000	0.000	0.000	0.000
83	A	121	SER	0	-0.028	-0.029	13.997	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	122	ILE	0	0.036	0.026	11.407	0.082	0.082	0.000	0.000	0.000	0.000
85	A	123	PHE	0	-0.075	-0.048	13.968	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	124	THR	0	0.035	0.045	12.404	0.016	0.016	0.000	0.000	0.000	0.000
87	A	125	MET	0	-0.070	-0.012	14.600	0.023	0.023	0.000	0.000	0.000	0.000
88	A	126	PRO	0	-0.001	-0.020	10.928	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	127	VAL	0	0.039	0.015	12.440	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	128	ARG	1	0.800	0.884	7.573	1.652	1.652	0.000	0.000	0.000	0.000
91	A	129	THR	0	-0.029	-0.025	10.181	0.201	0.201	0.000	0.000	0.000	0.000
92	A	130	ALA	0	0.028	0.034	10.023	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	131	LYS	1	0.847	0.910	11.932	0.120	0.120	0.000	0.000	0.000	0.000
94	A	132	SER	0	-0.017	-0.005	14.786	0.049	0.049	0.000	0.000	0.000	0.000
95	A	133	LEU	0	-0.016	-0.014	17.325	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	134	VAL	0	-0.015	-0.015	20.057	0.029	0.029	0.000	0.000	0.000	0.000
97	A	135	THR	0	-0.020	-0.009	23.191	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	136	VAL	0	-0.042	-0.033	25.847	0.014	0.014	0.000	0.000	0.000	0.000
99	A	137	LEU	0	-0.004	-0.007	28.425	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	138	GLY	0	-0.001	-0.001	31.703	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	139	ILE	0	-0.009	-0.018	35.348	0.007	0.007	0.000	0.000	0.000	0.000
102	A	140	PRO	0	-0.034	-0.006	36.716	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	141	GLN	0	0.016	0.009	39.607	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLN)