FMO DATABASE

FMODB ID: NNJ3Q

Calculation Name: 2Y32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y32

Chain ID: A

ChEMBL ID:

UniProt ID: Q89IH6

Base Structure: X-ray

Registration Date: 2023-09-23

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1031167.902955
FMO2-HF: Nuclear repulsion	981296.879476
FMO2-HF: Total energy	-49871.023479
FMO2-MP2: Total energy	-50017.738735

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:GLN)

Summations of interaction energy for fragment #1(A:1: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.
-25.906	-23.2	19.091	-10.323	-11.475	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.002

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	VAL	0	-0.063	-0.018	2.942	-4.381	-1.201	0.049	-1.498	-1.732	0.006
4	A	4	ASN	0	0.042	0.006	5.533	0.785	0.785	0.000	0.000	0.000	0.000
5	A	5	TRP	0	0.039	0.022	5.938	0.172	0.172	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.011	0.013	10.621	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.054	-0.024	11.129	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.018	0.007	17.014	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.008	-0.006	20.612	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.019	0.001	23.231	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.019	-0.014	26.382	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.017	0.022	25.008	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.017	0.020	22.799	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.023	-0.003	18.399	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.022	0.002	14.258	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.025	0.006	13.400	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.016	-0.010	7.634	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.000	-0.014	8.056	-0.264	-0.264	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.038	-0.003	3.676	-1.133	-0.960	0.001	-0.083	-0.091	0.000
20	A	20	PHE	0	0.056	0.017	2.747	1.254	4.231	0.368	-1.056	-2.289	0.002
21	A	21	ASN	0	0.014	0.016	1.757	-7.923	-13.991	16.419	-6.115	-4.236	-0.054
22	A	22	SER	0	0.037	0.011	2.337	-8.506	-6.526	0.916	-1.165	-1.731	0.015
23	A	23	ASN	0	-0.046	-0.015	4.861	-1.775	-1.714	-0.001	-0.006	-0.054	0.000
24	A	24	THR	0	-0.014	-0.014	7.716	-0.643	-0.643	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.063	0.041	7.869	-0.358	-0.358	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.050	-0.010	7.382	-0.502	-0.502	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.010	-0.004	6.289	-0.685	-0.685	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.026	-0.027	7.284	0.664	0.664	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.054	0.023	8.633	-0.667	-0.667	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.018	-0.002	11.094	0.211	0.211	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.013	-0.025	14.855	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.016	-0.003	18.102	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.009	-0.009	21.048	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.020	-0.018	24.310	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.000	0.005	27.102	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.001	-0.007	30.305	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.061	-0.034	33.623	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.018	-0.003	28.886	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	CYS	0	0.012	-0.003	27.565	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.786	-0.871	25.377	-0.402	-0.402	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.979	-0.984	26.587	-0.331	-0.331	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.008	0.014	25.748	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.923	0.962	21.736	0.420	0.420	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.024	-0.018	18.298	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.036	-0.019	19.057	0.036	0.036	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.018	0.005	15.174	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.007	0.003	13.440	0.116	0.116	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.027	-0.020	11.753	-0.153	-0.153	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.041	0.008	11.572	0.118	0.118	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.045	-0.020	10.909	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.008	0.008	8.079	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.024	-0.010	11.185	0.346	0.346	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.000	-0.030	7.980	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.054	0.022	13.202	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.031	-0.032	15.747	0.122	0.122	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.007	0.004	18.203	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.017	0.010	17.332	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.033	-0.024	12.421	0.170	0.170	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.016	0.007	15.261	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.028	0.021	12.798	0.055	0.055	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.013	0.000	14.735	0.040	0.040	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.027	0.001	14.557	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.010	0.010	16.170	0.083	0.083	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.038	0.016	17.091	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.017	-0.005	19.445	0.079	0.079	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.032	0.018	21.648	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	-0.009	21.574	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.003	-0.001	25.126	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.013	0.012	28.690	0.015	0.015	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.034	0.013	27.572	0.011	0.011	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.045	-0.012	22.495	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.006	0.004	22.932	0.033	0.033	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.012	-0.006	20.906	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.018	0.000	19.585	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.062	-0.048	18.921	0.016	0.016	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.032	0.024	19.070	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.041	-0.020	18.643	0.055	0.055	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.005	-0.002	13.320	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.046	0.019	18.075	0.036	0.036	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.022	-0.008	19.228	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.012	0.006	20.222	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.034	-0.024	13.936	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.061	0.045	16.435	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.008	-0.011	16.017	0.080	0.080	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.010	0.016	20.221	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.014	-0.007	21.524	0.027	0.027	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.006	-0.009	22.165	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	TRP	0	0.009	-0.011	23.767	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.014	-0.005	25.366	0.029	0.029	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.018	0.013	25.869	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.029	-0.021	27.529	0.028	0.028	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.004	-0.001	28.894	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.060	-0.036	29.551	0.013	0.013	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.919	-0.964	31.490	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.039	-0.022	35.063	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.015	0.002	35.432	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.050	0.025	37.130	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	TRP	0	-0.022	-0.015	37.584	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.015	-0.005	37.822	0.007	0.007	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.047	0.032	35.243	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.041	-0.024	30.113	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.005	0.012	31.499	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.012	-0.024	30.106	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.015	0.011	29.223	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.042	-0.022	26.599	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.768	-0.852	23.378	-0.374	-0.374	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.054	-0.039	24.010	0.022	0.022	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.017	0.005	18.856	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.004	-0.007	20.485	0.045	0.045	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.037	-0.021	12.203	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.018	-0.005	17.074	0.064	0.064	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.009	-0.003	15.299	0.096	0.096	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.031	0.017	11.821	-0.109	-0.109	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.908	-0.960	8.157	-1.821	-1.821	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.889	0.928	9.151	0.417	0.417	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.007	0.013	7.575	0.232	0.232	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.016	-0.004	2.362	-0.222	0.181	1.339	-0.400	-1.342	0.002
118	A	119	LEU	0	-0.013	0.030	6.863	0.674	0.674	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.008	0.018	10.170	0.087	0.087	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.919	0.971	10.172	-0.793	-0.793	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.032	-0.001	11.323	-0.165	-0.165	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.023	-0.017	12.748	0.051	0.051	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.065	-0.015	14.860	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.876	-0.922	15.623	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.022	-0.022	15.467	0.030	0.030	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.890	0.940	19.095	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.007	0.010	22.874	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.014	0.010	25.446	0.024	0.024	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.015	-0.017	27.106	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.764	-0.845	30.699	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.854	0.904	33.528	0.072	0.072	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.011	0.002	34.645	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.016	0.010	32.686	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.085	-0.050	31.175	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.009	-0.001	34.824	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.966	0.998	37.248	-0.031	-0.031	0.000	0.000	0.000	0.000

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