FMO DATABASE

FMODB ID: JLR89

Calculation Name: 5UW8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UW8

Chain ID: A

ChEMBL ID:

UniProt ID: P64604

Base Structure: X-ray

Registration Date: 2023-06-26

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-735605.364641
FMO2-HF: Nuclear repulsion	696586.055591
FMO2-HF: Total energy	-39019.30905
FMO2-MP2: Total energy	-39135.916239

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:36:THR)

Summations of interaction energy for fragment #1(A:36:THR)

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.
-5.277	-2.043	0.561	-1.712	-2.082	-0.009

Interaction energy analysis for fragmet #1(A:36:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.029

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	38	PRO	0	-0.006	-0.001	2.700	-2.514	0.649	0.562	-1.709	-2.016	-0.009
4	A	39	THR	0	-0.012	-0.024	4.656	0.409	0.480	-0.001	-0.003	-0.066	0.000
5	A	40	TYR	0	-0.029	-0.023	7.058	0.107	0.107	0.000	0.000	0.000	0.000
6	A	41	THR	0	0.007	-0.005	10.714	0.082	0.082	0.000	0.000	0.000	0.000
7	A	42	LEU	0	-0.011	0.017	12.994	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	43	TYR	0	-0.039	-0.017	16.107	0.054	0.054	0.000	0.000	0.000	0.000
9	A	44	ALA	0	0.046	0.020	18.992	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	45	THR	0	-0.023	0.005	21.423	0.030	0.030	0.000	0.000	0.000	0.000
11	A	46	PHE	0	-0.013	0.001	21.182	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	47	ASP	-1	-0.862	-0.926	26.300	0.001	0.001	0.000	0.000	0.000	0.000
13	A	48	ASN	0	-0.046	-0.042	28.207	0.022	0.022	0.000	0.000	0.000	0.000
14	A	49	ILE	0	0.023	0.004	22.597	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	50	GLY	0	0.009	0.004	23.729	0.013	0.013	0.000	0.000	0.000	0.000
16	A	51	GLY	0	-0.034	-0.022	23.926	0.011	0.011	0.000	0.000	0.000	0.000
17	A	52	LEU	0	-0.049	-0.011	18.592	0.038	0.038	0.000	0.000	0.000	0.000
18	A	53	LYS	1	0.983	0.986	17.374	-0.441	-0.441	0.000	0.000	0.000	0.000
19	A	54	ALA	0	0.086	0.032	13.920	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	55	ARG	1	0.867	0.914	8.166	-1.638	-1.638	0.000	0.000	0.000	0.000
21	A	56	SER	0	-0.001	0.013	12.266	0.041	0.041	0.000	0.000	0.000	0.000
22	A	57	PRO	0	0.013	0.018	12.242	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	58	VAL	0	0.038	0.009	12.430	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	59	SER	0	-0.039	-0.019	13.092	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	60	ILE	0	0.065	0.034	15.565	0.009	0.009	0.000	0.000	0.000	0.000
26	A	61	GLY	0	0.012	0.005	17.771	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	62	GLY	0	-0.029	-0.012	18.803	0.007	0.007	0.000	0.000	0.000	0.000
28	A	63	VAL	0	-0.005	0.001	13.538	0.059	0.059	0.000	0.000	0.000	0.000
29	A	64	VAL	0	-0.043	-0.028	10.067	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	65	VAL	0	0.022	0.014	10.490	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	66	GLY	0	0.080	0.029	8.948	-0.257	-0.257	0.000	0.000	0.000	0.000
32	A	67	ARG	1	0.870	0.947	5.743	-1.316	-1.316	0.000	0.000	0.000	0.000
33	A	68	VAL	0	0.014	0.010	10.915	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	69	ALA	0	-0.029	0.002	10.999	0.147	0.147	0.000	0.000	0.000	0.000
35	A	70	ASP	-1	-0.922	-0.981	12.309	0.290	0.290	0.000	0.000	0.000	0.000
36	A	71	ILE	0	-0.021	-0.002	15.881	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	72	THR	0	0.003	0.015	19.553	0.012	0.012	0.000	0.000	0.000	0.000
38	A	73	LEU	0	0.004	0.002	22.492	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.746	-0.826	26.151	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	75	PRO	0	-0.031	-0.010	27.062	0.003	0.003	0.000	0.000	0.000	0.000
41	A	76	LYS	1	0.911	0.943	29.990	0.009	0.009	0.000	0.000	0.000	0.000
42	A	77	THR	0	-0.014	-0.044	29.976	0.001	0.001	0.000	0.000	0.000	0.000
43	A	78	TYR	0	-0.076	-0.033	30.355	0.006	0.006	0.000	0.000	0.000	0.000
44	A	79	LEU	0	0.042	0.025	28.567	0.008	0.008	0.000	0.000	0.000	0.000
45	A	80	PRO	0	-0.047	-0.026	24.752	0.001	0.001	0.000	0.000	0.000	0.000
46	A	81	ARG	1	0.931	0.960	20.949	0.026	0.026	0.000	0.000	0.000	0.000
47	A	82	VAL	0	-0.040	-0.027	17.148	0.031	0.031	0.000	0.000	0.000	0.000
48	A	83	THR	0	0.019	0.007	14.137	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	84	LEU	0	-0.043	-0.032	13.477	0.087	0.087	0.000	0.000	0.000	0.000
50	A	85	GLU	-1	-0.897	-0.951	7.577	0.036	0.036	0.000	0.000	0.000	0.000
51	A	86	ILE	0	-0.009	-0.012	9.582	0.083	0.083	0.000	0.000	0.000	0.000
52	A	87	GLU	-1	-0.776	-0.881	6.153	-1.744	-1.744	0.000	0.000	0.000	0.000
53	A	88	GLN	0	-0.047	-0.030	7.899	0.214	0.214	0.000	0.000	0.000	0.000
54	A	89	ARG	1	0.842	0.918	8.399	1.938	1.938	0.000	0.000	0.000	0.000
55	A	90	TYR	0	-0.061	-0.027	10.810	0.188	0.188	0.000	0.000	0.000	0.000
56	A	91	ASN	0	0.039	0.023	13.444	0.088	0.088	0.000	0.000	0.000	0.000
57	A	92	HIS	0	-0.029	-0.016	15.032	0.092	0.092	0.000	0.000	0.000	0.000
58	A	93	ILE	0	-0.019	0.002	15.119	0.048	0.048	0.000	0.000	0.000	0.000
59	A	94	PRO	0	0.048	0.035	19.163	0.000	0.000	0.000	0.000	0.000	0.000
60	A	95	ASP	-1	-0.852	-0.929	22.337	-0.252	-0.252	0.000	0.000	0.000	0.000
61	A	96	THR	0	-0.006	-0.002	23.760	0.019	0.019	0.000	0.000	0.000	0.000
62	A	97	SER	0	-0.062	-0.057	21.613	0.014	0.014	0.000	0.000	0.000	0.000
63	A	98	SER	0	-0.009	0.008	23.429	0.022	0.022	0.000	0.000	0.000	0.000
64	A	99	LEU	0	0.006	0.007	18.186	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	100	SER	0	-0.057	-0.037	22.118	0.017	0.017	0.000	0.000	0.000	0.000
66	A	101	ILE	0	-0.017	0.028	22.019	0.003	0.003	0.000	0.000	0.000	0.000
67	A	102	ARG	1	0.894	0.952	22.146	0.035	0.035	0.000	0.000	0.000	0.000
68	A	103	THR	0	0.021	0.018	22.319	0.020	0.020	0.000	0.000	0.000	0.000
69	A	104	SER	0	-0.002	0.010	20.880	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	105	GLY	0	0.007	-0.017	23.035	0.009	0.009	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.011	-0.006	23.515	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	107	LEU	0	0.014	0.006	22.246	0.001	0.001	0.000	0.000	0.000	0.000
73	A	108	GLY	0	0.004	0.008	25.423	0.004	0.004	0.000	0.000	0.000	0.000
74	A	109	GLU	-1	-0.961	-0.973	19.502	0.389	0.389	0.000	0.000	0.000	0.000
75	A	110	GLN	0	0.028	0.005	21.262	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	111	TYR	0	-0.056	-0.028	17.149	0.032	0.032	0.000	0.000	0.000	0.000
77	A	112	LEU	0	0.033	0.022	16.756	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	113	ALA	0	-0.032	-0.021	17.566	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	114	LEU	0	0.030	0.013	16.606	0.009	0.009	0.000	0.000	0.000	0.000
80	A	115	ASN	0	-0.111	-0.061	19.647	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	116	VAL	0	0.038	0.008	20.010	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	117	GLY	0	0.032	0.019	22.483	0.024	0.024	0.000	0.000	0.000	0.000
83	A	118	PHE	0	-0.050	-0.022	25.441	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	119	GLU	-1	-0.881	-0.944	24.522	-0.348	-0.348	0.000	0.000	0.000	0.000
85	A	120	ASP	-1	-0.851	-0.952	28.867	-0.163	-0.163	0.000	0.000	0.000	0.000
86	A	121	PRO	0	-0.061	-0.038	32.089	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	122	GLU	-1	-0.949	-0.966	33.039	-0.166	-0.166	0.000	0.000	0.000	0.000
88	A	123	LEU	0	-0.077	-0.038	32.553	0.003	0.003	0.000	0.000	0.000	0.000
89	A	124	GLY	0	-0.042	0.002	30.667	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	125	THR	0	-0.014	-0.020	25.270	0.006	0.006	0.000	0.000	0.000	0.000
91	A	126	ALA	0	0.005	0.022	25.803	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.050	-0.014	19.512	0.002	0.002	0.000	0.000	0.000	0.000
93	A	128	LEU	0	-0.046	-0.009	18.674	0.011	0.011	0.000	0.000	0.000	0.000
94	A	129	LYS	1	0.919	0.954	17.562	0.305	0.305	0.000	0.000	0.000	0.000
95	A	130	ASP	-1	-0.853	-0.935	13.649	-0.634	-0.634	0.000	0.000	0.000	0.000
96	A	131	GLY	0	-0.021	-0.002	15.765	0.042	0.042	0.000	0.000	0.000	0.000
97	A	132	ASP	-1	-0.847	-0.916	17.780	-0.293	-0.293	0.000	0.000	0.000	0.000
98	A	133	THR	0	-0.065	-0.055	19.109	0.021	0.021	0.000	0.000	0.000	0.000
99	A	134	ILE	0	0.000	0.005	18.402	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	135	GLN	0	-0.058	-0.024	22.235	0.028	0.028	0.000	0.000	0.000	0.000
101	A	136	ASP	-1	-0.868	-0.927	25.726	-0.115	-0.115	0.000	0.000	0.000	0.000
102	A	137	THR	0	-0.018	-0.035	23.592	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	138	LYS	1	0.906	0.952	25.657	0.068	0.068	0.000	0.000	0.000	0.000
104	A	139	SER	0	0.057	0.021	25.948	0.006	0.006	0.000	0.000	0.000	0.000
105	A	140	ALA	0	-0.008	0.009	26.566	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:THR)