FMO DATABASE

FMODB ID: 49YQN

Calculation Name: 4UZ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UZ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLM7

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-632286.47259
FMO2-HF: Nuclear repulsion	594369.422508
FMO2-HF: Total energy	-37917.050082
FMO2-MP2: Total energy	-38028.626229

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:16:GLN)

Summations of interaction energy for fragment #1(A:16: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.
-9.505	-1.822	2.198	-3.694	-6.188	0.024

Interaction energy analysis for fragmet #1(A:16:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.020

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	18	THR	0	-0.011	-0.016	2.745	3.328	7.115	0.375	-1.766	-2.395	0.002
4	A	19	TYR	0	-0.013	-0.017	4.965	-0.956	-0.921	-0.001	-0.005	-0.029	0.000
5	A	20	THR	0	0.009	0.005	8.721	0.267	0.267	0.000	0.000	0.000	0.000
6	A	21	VAL	0	-0.022	-0.001	11.574	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	22	ALA	0	0.051	0.034	14.403	-0.111	-0.111	0.000	0.000	0.000	0.000
8	A	23	PRO	0	0.005	-0.028	17.598	0.049	0.049	0.000	0.000	0.000	0.000
9	A	24	GLY	0	0.033	0.029	20.762	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	25	ASP	-1	-0.774	-0.861	16.042	0.629	0.629	0.000	0.000	0.000	0.000
11	A	26	THR	0	0.005	-0.001	17.322	0.008	0.008	0.000	0.000	0.000	0.000
12	A	27	LEU	0	0.058	0.022	12.290	0.040	0.040	0.000	0.000	0.000	0.000
13	A	28	TYR	0	0.051	0.034	14.630	0.049	0.049	0.000	0.000	0.000	0.000
14	A	29	SER	0	-0.013	-0.018	17.179	0.000	0.000	0.000	0.000	0.000	0.000
15	A	30	ILE	0	0.013	0.004	10.901	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	31	ALA	0	-0.010	-0.001	12.843	0.034	0.034	0.000	0.000	0.000	0.000
17	A	32	ARG	1	0.895	0.936	13.841	-0.529	-0.529	0.000	0.000	0.000	0.000
18	A	33	ARG	1	0.802	0.906	14.828	-0.583	-0.583	0.000	0.000	0.000	0.000
19	A	34	TYR	0	-0.056	-0.028	10.745	-0.188	-0.188	0.000	0.000	0.000	0.000
20	A	35	GLY	0	-0.006	0.017	12.083	0.053	0.053	0.000	0.000	0.000	0.000
21	A	36	THR	0	0.006	-0.001	10.109	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	37	THR	0	-0.025	-0.037	12.919	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	38	VAL	0	0.033	0.004	12.890	0.215	0.215	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.807	-0.894	13.384	1.010	1.010	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.796	-0.857	8.145	2.063	2.063	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.001	0.004	8.157	0.540	0.540	0.000	0.000	0.000	0.000
27	A	42	MET	0	-0.027	-0.005	9.044	0.464	0.464	0.000	0.000	0.000	0.000
28	A	43	ARG	1	0.860	0.902	7.088	-1.413	-1.413	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.027	0.007	3.199	-1.222	-0.368	0.036	-0.331	-0.558	0.002
30	A	45	ASN	0	-0.073	-0.057	6.217	1.349	1.349	0.000	0.000	0.000	0.000
31	A	46	GLY	0	0.025	0.026	7.729	-0.240	-0.240	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.056	-0.028	11.083	-0.192	-0.192	0.000	0.000	0.000	0.000
33	A	48	GLU	-1	-0.881	-0.944	13.452	0.615	0.615	0.000	0.000	0.000	0.000
34	A	49	SER	0	-0.029	-0.024	16.552	-0.103	-0.103	0.000	0.000	0.000	0.000
35	A	50	PHE	0	0.024	-0.007	16.446	0.113	0.113	0.000	0.000	0.000	0.000
36	A	51	LEU	0	-0.048	-0.013	17.972	0.005	0.005	0.000	0.000	0.000	0.000
37	A	52	LEU	0	-0.015	-0.005	13.273	0.121	0.121	0.000	0.000	0.000	0.000
38	A	53	GLN	0	0.019	0.011	16.383	-0.139	-0.139	0.000	0.000	0.000	0.000
39	A	54	PRO	0	-0.007	-0.020	16.477	0.065	0.065	0.000	0.000	0.000	0.000
40	A	55	GLY	0	0.018	0.013	15.604	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	56	GLN	0	0.002	0.009	12.031	-0.182	-0.182	0.000	0.000	0.000	0.000
42	A	57	VAL	0	-0.010	-0.004	6.970	0.060	0.060	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.043	-0.017	7.662	0.112	0.112	0.000	0.000	0.000	0.000
44	A	59	LYS	1	0.865	0.920	2.588	-9.406	-7.274	1.772	-1.357	-2.549	0.018
45	A	60	LEU	0	-0.020	-0.013	3.409	-4.309	-3.810	0.011	-0.164	-0.346	0.002
46	A	61	PRO	0	-0.007	0.005	3.937	1.676	1.969	0.006	-0.057	-0.242	0.000
47	A	62	SER	0	-0.015	-0.009	4.599	-0.644	-0.561	-0.001	-0.014	-0.069	0.000
48	A	63	ARG	1	0.907	0.951	5.740	-0.408	-0.408	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.791	-0.878	7.794	-0.548	-0.548	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.769	0.869	5.042	1.600	1.600	0.000	0.000	0.000	0.000
51	A	66	THR	0	-0.018	-0.020	9.297	0.161	0.161	0.000	0.000	0.000	0.000
52	A	67	HIS	0	-0.006	0.005	12.748	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.003	-0.009	15.288	0.063	0.063	0.000	0.000	0.000	0.000
54	A	69	VAL	0	-0.034	0.000	19.097	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.065	0.029	21.192	0.032	0.032	0.000	0.000	0.000	0.000
56	A	71	PRO	0	-0.026	-0.043	22.827	0.012	0.012	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.016	0.018	25.534	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	73	ASP	-1	-0.786	-0.881	19.954	-0.423	-0.423	0.000	0.000	0.000	0.000
59	A	74	THR	0	-0.015	-0.013	21.539	0.028	0.028	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.074	0.031	19.441	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	76	PHE	0	0.010	0.006	18.797	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.039	-0.019	18.761	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	78	LEU	0	0.013	0.004	15.971	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	79	ALA	0	0.002	0.006	14.352	-0.069	-0.069	0.000	0.000	0.000	0.000
65	A	80	ARG	1	0.948	0.971	13.915	0.385	0.385	0.000	0.000	0.000	0.000
66	A	81	ARG	1	0.848	0.937	10.772	1.007	1.007	0.000	0.000	0.000	0.000
67	A	82	TYR	0	-0.020	-0.020	9.639	-0.172	-0.172	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.062	0.049	9.498	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	84	THR	0	0.025	0.005	10.804	0.092	0.092	0.000	0.000	0.000	0.000
70	A	85	THR	0	0.004	-0.028	12.988	0.008	0.008	0.000	0.000	0.000	0.000
71	A	86	VAL	0	0.006	-0.015	16.774	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	87	GLU	-1	-0.811	-0.884	19.458	-0.168	-0.168	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.029	0.029	15.143	0.015	0.015	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.012	-0.013	15.057	0.003	0.003	0.000	0.000	0.000	0.000
75	A	90	MET	0	-0.047	-0.011	17.008	0.009	0.009	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.780	0.859	16.378	0.213	0.213	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.036	-0.015	13.191	0.024	0.024	0.000	0.000	0.000	0.000
78	A	93	ASN	0	-0.090	-0.063	16.495	0.017	0.017	0.000	0.000	0.000	0.000
79	A	94	GLY	0	0.019	0.023	19.929	0.012	0.012	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.051	-0.019	21.455	0.009	0.009	0.000	0.000	0.000	0.000
81	A	96	SER	0	0.013	-0.004	24.393	0.004	0.004	0.000	0.000	0.000	0.000
82	A	97	SER	0	-0.043	-0.048	26.906	0.004	0.004	0.000	0.000	0.000	0.000
83	A	98	PRO	0	0.003	-0.015	24.687	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.920	-0.919	25.212	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	100	ILE	0	-0.010	-0.008	21.894	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	101	LYS	1	0.936	0.971	25.349	0.148	0.148	0.000	0.000	0.000	0.000
87	A	102	VAL	0	0.003	-0.010	25.066	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	103	GLY	0	-0.012	-0.007	24.155	0.020	0.020	0.000	0.000	0.000	0.000
89	A	104	GLN	0	0.011	0.014	22.089	0.007	0.007	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.007	-0.005	18.108	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	106	LEU	0	-0.036	-0.014	17.183	0.030	0.030	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.882	0.927	14.195	0.099	0.099	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.016	-0.009	10.506	0.014	0.014	0.000	0.000	0.000	0.000
94	A	109	PRO	0	-0.010	0.009	10.315	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.819	-0.912	5.510	-1.310	-1.310	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.932	-0.953	5.421	-1.906	-1.906	0.000	0.000	0.000	0.000
97	A	112	GLY	0	-0.016	-0.016	7.546	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	113	GLU	-1	-0.830	-0.874	9.979	-0.213	-0.213	0.000	0.000	0.000	0.000
99	A	114	ALA	0	-0.006	0.016	9.653	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLN)