FMO DATABASE

FMODB ID: YY8L2

Calculation Name: 2Z99-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z99

Chain ID: A

ChEMBL ID:

UniProt ID: O33209

Base Structure: X-ray

Registration Date: 2023-06-20

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1214620.666638
FMO2-HF: Nuclear repulsion	1154124.55498
FMO2-HF: Total energy	-60496.111659
FMO2-MP2: Total energy	-60674.860231

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:21:ALA)

Summations of interaction energy for fragment #1(A:21: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.
-1.633	0.394	-0.028	-0.975	-1.022	-0.001

Interaction energy analysis for fragmet #1(A:21:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.028

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	23	LEU	0	-0.011	0.012	3.814	0.427	2.304	-0.027	-0.965	-0.884	-0.001
4	A	24	ASP	-1	-0.823	-0.899	6.733	-0.163	-0.163	0.000	0.000	0.000	0.000
5	A	25	ALA	0	-0.044	-0.050	10.108	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	26	ASP	-1	-0.901	-0.956	13.279	-0.201	-0.201	0.000	0.000	0.000	0.000
7	A	27	GLU	-1	-0.870	-0.919	8.446	-0.250	-0.250	0.000	0.000	0.000	0.000
8	A	28	LEU	0	-0.008	-0.002	9.353	0.003	0.003	0.000	0.000	0.000	0.000
9	A	29	LYS	1	0.890	0.934	10.601	0.256	0.256	0.000	0.000	0.000	0.000
10	A	30	ARG	1	0.903	0.947	11.943	0.177	0.177	0.000	0.000	0.000	0.000
11	A	31	VAL	0	0.028	0.019	8.025	0.051	0.051	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.019	-0.019	11.465	0.044	0.044	0.000	0.000	0.000	0.000
13	A	33	GLU	-1	-0.971	-0.978	14.133	-0.175	-0.175	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.025	-0.012	13.852	0.031	0.031	0.000	0.000	0.000	0.000
15	A	35	LEU	0	-0.016	-0.019	11.639	0.028	0.028	0.000	0.000	0.000	0.000
16	A	36	LEU	0	-0.044	-0.027	15.930	0.030	0.030	0.000	0.000	0.000	0.000
17	A	37	LEU	0	-0.059	-0.025	18.709	0.030	0.030	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.029	-0.016	18.033	0.021	0.021	0.000	0.000	0.000	0.000
19	A	39	ILE	0	-0.057	-0.002	19.428	0.006	0.006	0.000	0.000	0.000	0.000
20	A	40	ASP	-1	-0.898	-0.951	21.968	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	41	THR	0	-0.078	-0.049	24.450	0.015	0.015	0.000	0.000	0.000	0.000
22	A	42	PRO	0	-0.067	-0.024	23.739	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	43	VAL	0	0.073	0.058	18.734	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	44	THR	0	0.017	0.030	18.831	0.010	0.010	0.000	0.000	0.000	0.000
25	A	45	ALA	0	0.069	0.018	17.626	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.852	-0.936	15.712	-0.542	-0.542	0.000	0.000	0.000	0.000
27	A	47	ALA	0	-0.003	0.000	14.829	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	48	LEU	0	0.002	0.004	13.927	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.029	-0.019	11.815	-0.112	-0.112	0.000	0.000	0.000	0.000
30	A	50	ALA	0	0.008	-0.010	10.215	-0.216	-0.216	0.000	0.000	0.000	0.000
31	A	51	ALA	0	-0.039	-0.015	9.697	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	52	THR	0	-0.064	-0.035	7.426	0.056	0.056	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.930	-0.957	4.572	-3.155	-3.005	-0.001	-0.010	-0.138	0.000
34	A	54	GLN	0	-0.073	-0.027	5.809	0.182	0.182	0.000	0.000	0.000	0.000
35	A	55	PRO	0	-0.004	-0.010	8.972	0.277	0.277	0.000	0.000	0.000	0.000
36	A	56	VAL	0	0.111	0.034	12.357	0.025	0.025	0.000	0.000	0.000	0.000
37	A	57	TYR	0	-0.020	-0.008	13.702	0.045	0.045	0.000	0.000	0.000	0.000
38	A	58	ARG	1	0.894	0.964	9.583	1.212	1.212	0.000	0.000	0.000	0.000
39	A	59	VAL	0	0.026	0.018	12.474	0.059	0.059	0.000	0.000	0.000	0.000
40	A	60	ALA	0	-0.012	-0.014	14.928	0.070	0.070	0.000	0.000	0.000	0.000
41	A	61	ALA	0	0.005	0.002	17.924	0.047	0.047	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.891	0.962	13.934	0.463	0.463	0.000	0.000	0.000	0.000
43	A	63	LEU	0	0.035	0.009	17.209	0.043	0.043	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.046	0.011	19.291	0.037	0.037	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.006	0.035	19.160	0.019	0.019	0.000	0.000	0.000	0.000
46	A	66	MET	0	-0.028	-0.018	17.404	0.009	0.009	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.021	-0.013	21.138	0.026	0.026	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.881	-0.947	24.254	-0.171	-0.171	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.897	-0.962	21.109	-0.194	-0.194	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.081	-0.033	23.043	0.023	0.023	0.000	0.000	0.000	0.000
51	A	71	THR	0	-0.071	-0.051	26.531	0.015	0.015	0.000	0.000	0.000	0.000
52	A	72	GLY	0	0.027	0.037	28.494	0.010	0.010	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.888	0.945	24.952	0.128	0.128	0.000	0.000	0.000	0.000
54	A	74	ASP	-1	-0.857	-0.917	30.757	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	75	SER	0	-0.027	-0.010	27.213	0.010	0.010	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.054	0.028	30.078	0.001	0.001	0.000	0.000	0.000	0.000
57	A	77	ILE	0	-0.023	-0.013	24.828	0.000	0.000	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.879	-0.965	27.839	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	79	LEU	0	-0.014	0.018	20.703	0.000	0.000	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.935	0.961	25.157	0.151	0.151	0.000	0.000	0.000	0.000
61	A	81	HIS	0	-0.015	-0.007	23.887	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	82	THR	0	-0.015	-0.018	26.262	0.022	0.022	0.000	0.000	0.000	0.000
63	A	83	SER	0	0.018	0.019	26.927	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.913	-0.970	27.041	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	85	GLY	0	-0.034	-0.025	23.457	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	86	TRP	0	-0.039	-0.024	20.774	0.020	0.020	0.000	0.000	0.000	0.000
67	A	87	ARG	1	1.000	0.997	22.502	0.170	0.170	0.000	0.000	0.000	0.000
68	A	88	MET	0	0.015	0.021	20.863	0.013	0.013	0.000	0.000	0.000	0.000
69	A	89	TYR	0	-0.024	-0.014	25.025	0.010	0.010	0.000	0.000	0.000	0.000
70	A	90	THR	0	0.036	0.024	28.837	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	91	ARG	1	0.842	0.930	28.792	0.129	0.129	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.061	0.016	32.948	0.007	0.007	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.891	0.931	36.444	0.079	0.079	0.000	0.000	0.000	0.000
74	A	94	PHE	0	-0.015	-0.008	33.804	0.006	0.006	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.042	0.026	37.434	0.001	0.001	0.000	0.000	0.000	0.000
76	A	96	PRO	0	0.005	-0.001	38.734	0.002	0.002	0.000	0.000	0.000	0.000
77	A	97	TYR	0	-0.025	-0.017	38.127	0.004	0.004	0.000	0.000	0.000	0.000
78	A	98	VAL	0	-0.003	0.005	35.103	0.001	0.001	0.000	0.000	0.000	0.000
79	A	99	GLU	-1	-0.923	-0.976	37.832	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	100	LYS	1	0.932	0.963	41.147	0.055	0.055	0.000	0.000	0.000	0.000
81	A	101	LEU	0	0.026	0.030	36.442	0.002	0.002	0.000	0.000	0.000	0.000
82	A	102	LEU	0	0.000	0.000	35.978	0.001	0.001	0.000	0.000	0.000	0.000
83	A	103	LEU	0	0.044	0.022	39.891	0.003	0.003	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.959	-0.955	42.538	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	105	GLY	0	-0.076	-0.044	42.034	0.001	0.001	0.000	0.000	0.000	0.000
86	A	106	ALA	0	-0.067	-0.031	43.025	0.002	0.002	0.000	0.000	0.000	0.000
87	A	107	ARG	1	0.870	0.936	45.620	0.041	0.041	0.000	0.000	0.000	0.000
88	A	108	THR	0	0.091	0.058	45.729	0.001	0.001	0.000	0.000	0.000	0.000
89	A	109	LYS	1	1.007	1.005	47.817	0.026	0.026	0.000	0.000	0.000	0.000
90	A	110	LEU	0	-0.031	-0.012	49.807	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	THR	0	0.074	0.023	53.160	0.001	0.001	0.000	0.000	0.000	0.000
92	A	112	ARG	1	1.050	1.011	54.563	0.017	0.017	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.023	0.016	57.365	0.001	0.001	0.000	0.000	0.000	0.000
94	A	114	ALA	0	0.030	-0.007	57.146	0.000	0.000	0.000	0.000	0.000	0.000
95	A	115	LEU	0	0.014	0.006	55.211	0.000	0.000	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.895	-0.943	59.478	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	117	THR	0	-0.067	-0.042	61.962	0.000	0.000	0.000	0.000	0.000	0.000
98	A	118	LEU	0	-0.012	0.006	59.270	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	ALA	0	0.051	0.019	62.989	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	VAL	0	-0.059	-0.021	64.875	0.001	0.001	0.000	0.000	0.000	0.000
101	A	121	VAL	0	0.009	0.001	66.021	0.000	0.000	0.000	0.000	0.000	0.000
102	A	122	ALA	0	0.007	0.005	65.090	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	TYR	0	-0.041	-0.029	65.880	0.000	0.000	0.000	0.000	0.000	0.000
104	A	124	ARG	1	0.879	0.951	70.025	0.014	0.014	0.000	0.000	0.000	0.000
105	A	125	GLN	0	0.084	0.042	68.184	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	126	PRO	0	0.038	0.026	71.426	0.000	0.000	0.000	0.000	0.000	0.000
107	A	127	VAL	0	-0.053	-0.005	70.531	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	THR	0	0.083	0.047	72.287	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	129	ARG	1	1.000	0.979	66.405	0.022	0.022	0.000	0.000	0.000	0.000
110	A	130	ALA	0	0.015	0.014	71.125	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	ARG	1	0.980	0.989	74.044	0.014	0.014	0.000	0.000	0.000	0.000
112	A	132	VAL	0	0.012	0.012	67.363	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	SER	0	-0.053	-0.047	69.461	0.000	0.000	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.008	0.004	70.504	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	VAL	0	-0.052	-0.026	70.209	0.000	0.000	0.000	0.000	0.000	0.000
116	A	136	ARG	1	0.895	0.949	62.919	0.019	0.019	0.000	0.000	0.000	0.000
117	A	137	GLY	0	0.025	0.035	68.521	0.000	0.000	0.000	0.000	0.000	0.000
118	A	138	VAL	0	-0.020	-0.013	65.320	0.000	0.000	0.000	0.000	0.000	0.000
119	A	139	ASN	0	0.010	0.014	65.930	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	140	VAL	0	0.023	-0.005	64.553	0.000	0.000	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.842	-0.913	64.287	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.025	-0.010	59.171	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	143	VAL	0	0.021	0.011	59.280	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	144	MET	0	0.015	0.008	60.612	0.000	0.000	0.000	0.000	0.000	0.000
125	A	145	ARG	1	1.012	1.011	58.063	0.029	0.029	0.000	0.000	0.000	0.000
126	A	146	THR	0	-0.042	-0.029	55.955	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.017	-0.008	57.669	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	148	LEU	0	0.026	0.030	59.660	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	ALA	0	0.006	0.011	56.481	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.737	0.849	51.322	0.031	0.031	0.000	0.000	0.000	0.000
131	A	151	GLY	0	0.077	0.047	56.301	0.000	0.000	0.000	0.000	0.000	0.000
132	A	152	LEU	0	-0.073	-0.013	56.186	0.001	0.001	0.000	0.000	0.000	0.000
133	A	153	ILE	0	-0.020	-0.016	60.210	0.001	0.001	0.000	0.000	0.000	0.000
134	A	154	THR	0	0.007	-0.011	63.290	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.932	-0.962	65.920	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.027	-0.001	69.324	0.000	0.000	0.000	0.000	0.000	0.000
137	A	157	GLY	0	0.051	-0.002	71.998	0.000	0.000	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.088	-0.040	74.918	0.000	0.000	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.871	-0.916	77.430	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	160	ALA	0	0.005	0.001	79.859	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.896	-0.937	83.364	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	162	THR	0	-0.111	-0.074	80.402	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	GLY	0	0.016	0.011	80.621	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	ALA	0	-0.064	-0.026	76.077	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	165	VAL	0	0.005	-0.007	71.428	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	THR	0	-0.024	-0.004	73.592	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	PHE	0	-0.027	-0.030	67.121	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	168	ALA	0	0.046	0.020	68.389	0.001	0.001	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.044	-0.023	64.249	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.028	-0.035	61.170	0.001	0.001	0.000	0.000	0.000	0.000
151	A	171	GLU	-1	-0.835	-0.930	62.698	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	172	LEU	0	0.042	0.020	55.735	0.000	0.000	0.000	0.000	0.000	0.000
153	A	173	PHE	0	-0.063	-0.048	58.477	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	LEU	0	0.021	0.002	59.959	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	GLU	-1	-0.889	-0.936	56.892	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.842	0.911	51.616	0.032	0.032	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.114	-0.006	55.366	0.000	0.000	0.000	0.000	0.000	0.000
158	A	178	GLY	0	0.013	-0.012	57.227	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	LEU	0	-0.054	-0.023	58.793	0.001	0.001	0.000	0.000	0.000	0.000
160	A	180	THR	0	0.041	0.029	61.035	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ALA)