FMO DATABASE

FMODB ID: 3942L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-736082.318995
FMO2-HF: Nuclear repulsion	697062.590813
FMO2-HF: Total energy	-39019.728182
FMO2-MP2: Total energy	-39136.338399

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.
-4.695	-1.927	0.353	-1.359	-1.761	-0.011

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 : -0.065 / q_NPA : -0.050

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	-0.003	0.004	2.795	-3.219	-0.521	0.354	-1.357	-1.695	-0.011
4	A	39	THR	0	-0.016	-0.028	4.747	0.552	0.622	-0.001	-0.002	-0.066	0.000
5	A	40	TYR	0	-0.031	-0.020	7.154	0.009	0.009	0.000	0.000	0.000	0.000
6	A	41	THR	0	0.003	-0.006	10.807	0.056	0.056	0.000	0.000	0.000	0.000
7	A	42	LEU	0	-0.009	0.018	13.034	0.023	0.023	0.000	0.000	0.000	0.000
8	A	43	TYR	0	-0.035	-0.016	16.111	0.030	0.030	0.000	0.000	0.000	0.000
9	A	44	ALA	0	0.047	0.023	18.969	0.004	0.004	0.000	0.000	0.000	0.000
10	A	45	THR	0	-0.013	0.008	21.362	0.004	0.004	0.000	0.000	0.000	0.000
11	A	46	PHE	0	0.004	0.006	20.961	0.005	0.005	0.000	0.000	0.000	0.000
12	A	47	ASP	-1	-0.814	-0.880	26.190	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	48	ASN	0	-0.031	-0.037	28.209	0.008	0.008	0.000	0.000	0.000	0.000
14	A	49	ILE	0	0.024	0.010	22.689	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	50	GLY	0	0.007	0.007	23.735	0.015	0.015	0.000	0.000	0.000	0.000
16	A	51	GLY	0	-0.013	-0.011	23.877	0.000	0.000	0.000	0.000	0.000	0.000
17	A	52	LEU	0	-0.074	-0.020	18.023	0.026	0.026	0.000	0.000	0.000	0.000
18	A	53	LYS	1	0.919	0.950	17.153	-0.303	-0.303	0.000	0.000	0.000	0.000
19	A	54	ALA	0	0.090	0.049	13.953	0.003	0.003	0.000	0.000	0.000	0.000
20	A	55	ARG	1	0.887	0.926	8.493	-0.954	-0.954	0.000	0.000	0.000	0.000
21	A	56	SER	0	-0.010	-0.010	12.191	0.076	0.076	0.000	0.000	0.000	0.000
22	A	57	PRO	0	-0.005	0.007	12.280	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	58	VAL	0	0.027	0.008	12.511	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	59	SER	0	-0.019	-0.013	13.219	0.006	0.006	0.000	0.000	0.000	0.000
25	A	60	ILE	0	0.063	0.039	15.695	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	61	GLY	0	0.015	0.006	17.946	0.020	0.020	0.000	0.000	0.000	0.000
27	A	62	GLY	0	-0.036	-0.016	18.901	0.015	0.015	0.000	0.000	0.000	0.000
28	A	63	VAL	0	-0.005	0.001	13.650	0.060	0.060	0.000	0.000	0.000	0.000
29	A	64	VAL	0	-0.046	-0.032	10.209	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	65	VAL	0	0.020	0.013	10.678	0.053	0.053	0.000	0.000	0.000	0.000
31	A	66	GLY	0	0.067	0.025	8.963	-0.205	-0.205	0.000	0.000	0.000	0.000
32	A	67	ARG	1	0.763	0.870	5.500	-0.266	-0.266	0.000	0.000	0.000	0.000
33	A	68	VAL	0	0.017	0.006	10.981	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	69	ALA	0	-0.030	0.000	11.187	0.090	0.090	0.000	0.000	0.000	0.000
35	A	70	ASP	-1	-0.868	-0.961	12.324	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	71	ILE	0	-0.050	-0.010	15.887	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	72	THR	0	0.010	0.016	19.563	0.007	0.007	0.000	0.000	0.000	0.000
38	A	73	LEU	0	-0.009	0.000	22.499	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.742	-0.833	26.162	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	75	PRO	0	-0.011	-0.008	27.054	0.008	0.008	0.000	0.000	0.000	0.000
41	A	76	LYS	1	0.902	0.947	30.003	0.076	0.076	0.000	0.000	0.000	0.000
42	A	77	THR	0	-0.012	-0.032	30.063	0.005	0.005	0.000	0.000	0.000	0.000
43	A	78	TYR	0	-0.072	-0.026	30.335	0.008	0.008	0.000	0.000	0.000	0.000
44	A	79	LEU	0	0.038	0.023	28.565	0.008	0.008	0.000	0.000	0.000	0.000
45	A	80	PRO	0	-0.036	-0.021	24.738	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	81	ARG	1	0.889	0.926	20.960	0.100	0.100	0.000	0.000	0.000	0.000
47	A	82	VAL	0	-0.038	-0.022	17.085	0.010	0.010	0.000	0.000	0.000	0.000
48	A	83	THR	0	0.017	0.010	14.159	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	84	LEU	0	-0.033	-0.025	13.399	0.053	0.053	0.000	0.000	0.000	0.000
50	A	85	GLU	-1	-0.804	-0.882	7.530	-0.363	-0.363	0.000	0.000	0.000	0.000
51	A	86	ILE	0	-0.009	-0.014	9.492	0.115	0.115	0.000	0.000	0.000	0.000
52	A	87	GLU	-1	-0.752	-0.865	6.105	-0.358	-0.358	0.000	0.000	0.000	0.000
53	A	88	GLN	0	-0.057	-0.037	7.991	0.246	0.246	0.000	0.000	0.000	0.000
54	A	89	ARG	1	0.769	0.870	8.116	0.201	0.201	0.000	0.000	0.000	0.000
55	A	90	TYR	0	-0.043	-0.017	11.223	0.145	0.145	0.000	0.000	0.000	0.000
56	A	91	ASN	0	0.040	0.030	13.468	0.061	0.061	0.000	0.000	0.000	0.000
57	A	92	HIS	0	-0.030	-0.021	15.106	0.038	0.038	0.000	0.000	0.000	0.000
58	A	93	ILE	0	-0.023	-0.001	15.074	0.045	0.045	0.000	0.000	0.000	0.000
59	A	94	PRO	0	0.069	0.044	19.175	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	95	ASP	-1	-0.878	-0.935	22.334	-0.141	-0.141	0.000	0.000	0.000	0.000
61	A	96	THR	0	0.003	-0.002	23.774	0.010	0.010	0.000	0.000	0.000	0.000
62	A	97	SER	0	-0.061	-0.050	21.565	0.021	0.021	0.000	0.000	0.000	0.000
63	A	98	SER	0	-0.012	0.006	23.357	0.005	0.005	0.000	0.000	0.000	0.000
64	A	99	LEU	0	0.001	0.010	18.070	0.008	0.008	0.000	0.000	0.000	0.000
65	A	100	SER	0	-0.049	-0.035	22.176	0.003	0.003	0.000	0.000	0.000	0.000
66	A	101	ILE	0	-0.003	0.033	22.118	0.012	0.012	0.000	0.000	0.000	0.000
67	A	102	ARG	1	0.840	0.920	22.198	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	103	THR	0	0.018	0.014	22.338	0.011	0.011	0.000	0.000	0.000	0.000
69	A	104	SER	0	0.006	0.016	20.821	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	105	GLY	0	0.013	-0.016	23.010	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.010	-0.005	23.534	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	107	LEU	0	0.011	0.002	22.112	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	108	GLY	0	0.011	0.014	25.340	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	109	GLU	-1	-0.891	-0.932	19.401	0.325	0.325	0.000	0.000	0.000	0.000
75	A	110	GLN	0	-0.004	-0.016	21.212	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	111	TYR	0	-0.057	-0.028	17.159	0.025	0.025	0.000	0.000	0.000	0.000
77	A	112	LEU	0	0.033	0.020	17.042	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	113	ALA	0	-0.027	-0.015	17.674	0.010	0.010	0.000	0.000	0.000	0.000
79	A	114	LEU	0	0.029	0.009	16.417	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	115	ASN	0	-0.072	-0.043	19.630	0.026	0.026	0.000	0.000	0.000	0.000
81	A	116	VAL	0	0.040	0.012	19.925	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	117	GLY	0	0.033	0.019	22.421	0.015	0.015	0.000	0.000	0.000	0.000
83	A	118	PHE	0	-0.054	-0.024	25.399	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	119	GLU	-1	-0.864	-0.942	25.136	-0.140	-0.140	0.000	0.000	0.000	0.000
85	A	120	ASP	-1	-0.854	-0.947	28.874	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	121	PRO	0	-0.053	-0.038	32.135	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	122	GLU	-1	-0.958	-0.971	33.084	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	123	LEU	0	-0.079	-0.040	32.638	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	124	GLY	0	-0.041	0.002	30.742	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	125	THR	0	-0.019	-0.016	25.360	0.003	0.003	0.000	0.000	0.000	0.000
91	A	126	ALA	0	0.008	0.022	25.885	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.039	-0.010	19.713	0.004	0.004	0.000	0.000	0.000	0.000
93	A	128	LEU	0	-0.040	-0.009	18.634	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	129	LYS	1	0.836	0.893	17.663	0.234	0.234	0.000	0.000	0.000	0.000
95	A	130	ASP	-1	-0.848	-0.939	13.811	-0.657	-0.657	0.000	0.000	0.000	0.000
96	A	131	GLY	0	-0.025	-0.005	15.874	0.026	0.026	0.000	0.000	0.000	0.000
97	A	132	ASP	-1	-0.823	-0.882	17.860	-0.226	-0.226	0.000	0.000	0.000	0.000
98	A	133	THR	0	-0.053	-0.046	19.135	0.002	0.002	0.000	0.000	0.000	0.000
99	A	134	ILE	0	-0.001	0.005	18.486	0.004	0.004	0.000	0.000	0.000	0.000
100	A	135	GLN	0	-0.066	-0.034	22.208	0.009	0.009	0.000	0.000	0.000	0.000
101	A	136	ASP	-1	-0.859	-0.916	25.682	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	137	THR	0	-0.021	-0.035	23.445	0.002	0.002	0.000	0.000	0.000	0.000
103	A	138	LYS	1	0.901	0.949	25.588	0.009	0.009	0.000	0.000	0.000	0.000
104	A	139	SER	0	0.011	-0.028	26.024	0.006	0.006	0.000	0.000	0.000	0.000
105	A	140	ALA	0	-0.022	0.004	26.521	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:36:THR)