FMO DATABASE

FMODB ID: Z6Z8N

Calculation Name: 5TU7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TU7

Chain ID: B

ChEMBL ID:

UniProt ID: Q5HKE8

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-736678.295946
FMO2-HF: Nuclear repulsion	689660.474871
FMO2-HF: Total energy	-47017.821075
FMO2-MP2: Total energy	-47157.843643

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(B:17:LYS)

Summations of interaction energy for fragment #1(B:17:LYS)

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.
-261.292	-257.976	28.097	-17.053	-14.36	-0.178

Interaction energy analysis for fragmet #1(B:17:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.907

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

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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	B	19	GLU	-1	-0.866	-0.914	1.645	-166.819	-166.164	27.430	-16.182	-11.902	-0.176
4	B	20	PHE	0	0.075	0.032	3.450	9.889	10.249	0.021	-0.129	-0.253	-0.001
5	B	21	ASP	-1	-0.775	-0.893	6.949	-27.269	-27.269	0.000	0.000	0.000	0.000
6	B	22	PRO	0	-0.048	-0.028	9.984	1.649	1.649	0.000	0.000	0.000	0.000
7	B	23	ASN	0	-0.057	-0.042	13.103	2.239	2.239	0.000	0.000	0.000	0.000
8	B	24	LEU	0	-0.040	0.001	11.778	1.597	1.597	0.000	0.000	0.000	0.000
9	B	25	ALA	0	-0.005	-0.001	14.915	0.546	0.546	0.000	0.000	0.000	0.000
10	B	26	PRO	0	0.035	0.016	15.543	-1.311	-1.311	0.000	0.000	0.000	0.000
11	B	27	GLY	0	-0.094	-0.044	14.988	-0.363	-0.363	0.000	0.000	0.000	0.000
12	B	73	ILE	0	-0.014	0.000	2.552	-2.412	-0.639	0.645	-0.600	-1.817	-0.001
13	B	74	VAL	0	-0.050	-0.035	3.920	5.936	6.464	0.001	-0.142	-0.388	0.000
14	B	75	HIS	0	0.013	-0.006	5.256	-4.363	-4.363	0.000	0.000	0.000	0.000
15	B	76	TYR	0	-0.087	-0.067	5.422	1.397	1.397	0.000	0.000	0.000	0.000
16	B	77	GLY	0	0.093	0.059	9.631	-1.517	-1.517	0.000	0.000	0.000	0.000
17	B	78	GLY	0	-0.038	-0.025	12.268	-0.861	-0.861	0.000	0.000	0.000	0.000
18	B	79	GLU	-1	-0.913	-0.952	14.194	-15.796	-15.796	0.000	0.000	0.000	0.000
19	B	80	GLU	-1	-0.854	-0.923	17.217	-13.671	-13.671	0.000	0.000	0.000	0.000
20	B	81	ILE	0	-0.072	-0.026	19.372	0.477	0.477	0.000	0.000	0.000	0.000
21	B	82	LYS	1	0.864	0.900	22.358	13.542	13.542	0.000	0.000	0.000	0.000
22	B	83	PRO	0	0.003	0.010	25.916	-0.133	-0.133	0.000	0.000	0.000	0.000
23	B	84	GLY	0	0.021	0.027	28.628	0.102	0.102	0.000	0.000	0.000	0.000
24	B	85	HIS	0	-0.078	-0.054	30.950	-0.042	-0.042	0.000	0.000	0.000	0.000
25	B	86	LYS	1	0.848	0.916	31.906	9.908	9.908	0.000	0.000	0.000	0.000
26	B	87	ASP	-1	-0.793	-0.843	36.955	-7.712	-7.712	0.000	0.000	0.000	0.000
27	B	88	GLU	-1	-0.938	-0.989	36.939	-8.808	-8.808	0.000	0.000	0.000	0.000
28	B	89	PHE	0	-0.002	-0.028	41.602	0.209	0.209	0.000	0.000	0.000	0.000
29	B	90	ASP	-1	-0.798	-0.893	44.485	-7.215	-7.215	0.000	0.000	0.000	0.000
30	B	91	PRO	0	-0.049	-0.029	46.145	0.143	0.143	0.000	0.000	0.000	0.000
31	B	92	ASN	0	-0.092	-0.063	46.907	0.271	0.271	0.000	0.000	0.000	0.000
32	B	93	ALA	0	0.019	0.031	47.297	0.080	0.080	0.000	0.000	0.000	0.000
33	B	94	PRO	0	-0.015	-0.013	49.331	0.137	0.137	0.000	0.000	0.000	0.000
34	B	95	LYS	1	0.856	0.899	52.080	5.473	5.473	0.000	0.000	0.000	0.000
35	B	96	GLY	0	-0.047	-0.033	52.842	0.056	0.056	0.000	0.000	0.000	0.000
36	B	97	SER	0	-0.084	-0.033	49.536	-0.073	-0.073	0.000	0.000	0.000	0.000
37	B	98	GLN	0	-0.013	-0.025	44.701	0.122	0.122	0.000	0.000	0.000	0.000
38	B	99	GLU	-1	-0.864	-0.922	41.673	-7.715	-7.715	0.000	0.000	0.000	0.000
39	B	100	ASP	-1	-0.820	-0.900	40.559	-7.793	-7.793	0.000	0.000	0.000	0.000
40	B	101	VAL	0	-0.078	-0.035	35.884	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	102	PRO	0	-0.019	-0.010	34.176	-0.177	-0.177	0.000	0.000	0.000	0.000
42	B	103	GLY	0	0.038	0.036	31.124	-0.026	-0.026	0.000	0.000	0.000	0.000
43	B	104	LYS	1	0.829	0.893	26.777	10.608	10.608	0.000	0.000	0.000	0.000
44	B	105	PRO	0	0.015	0.018	23.158	0.024	0.024	0.000	0.000	0.000	0.000
45	B	106	GLY	0	0.021	0.020	21.979	-0.063	-0.063	0.000	0.000	0.000	0.000
46	B	107	VAL	0	-0.049	-0.027	15.425	-0.284	-0.284	0.000	0.000	0.000	0.000
47	B	108	LYS	1	0.840	0.918	15.193	19.760	19.760	0.000	0.000	0.000	0.000
48	B	109	ASN	0	0.007	-0.003	8.980	0.564	0.564	0.000	0.000	0.000	0.000
49	B	110	PRO	0	-0.001	0.004	10.787	1.141	1.141	0.000	0.000	0.000	0.000
50	B	111	ASP	-1	-0.767	-0.838	8.793	-33.166	-33.166	0.000	0.000	0.000	0.000
51	B	112	THR	0	0.003	0.015	11.635	1.641	1.641	0.000	0.000	0.000	0.000
52	B	113	GLY	0	-0.006	-0.012	14.291	0.444	0.444	0.000	0.000	0.000	0.000
53	B	114	GLU	-1	-0.916	-0.955	13.244	-19.836	-19.836	0.000	0.000	0.000	0.000
54	B	115	VAL	0	0.017	0.005	15.840	-0.355	-0.355	0.000	0.000	0.000	0.000
55	B	116	VAL	0	-0.011	-0.008	13.239	0.235	0.235	0.000	0.000	0.000	0.000
56	B	117	THR	0	-0.056	-0.025	16.305	0.249	0.249	0.000	0.000	0.000	0.000
57	B	118	PRO	0	0.040	0.017	19.692	0.063	0.063	0.000	0.000	0.000	0.000
58	B	119	PRO	0	0.020	0.021	23.002	-0.159	-0.159	0.000	0.000	0.000	0.000
59	B	120	VAL	0	-0.070	-0.029	25.235	0.250	0.250	0.000	0.000	0.000	0.000
60	B	121	ASP	-1	-0.826	-0.904	28.602	-10.730	-10.730	0.000	0.000	0.000	0.000
61	B	122	ASP	-1	-0.809	-0.912	31.155	-9.753	-9.753	0.000	0.000	0.000	0.000
62	B	123	VAL	0	-0.045	-0.025	34.133	0.078	0.078	0.000	0.000	0.000	0.000
63	B	124	THR	0	0.022	0.001	37.204	0.023	0.023	0.000	0.000	0.000	0.000
64	B	125	LYS	1	0.804	0.899	40.091	8.005	8.005	0.000	0.000	0.000	0.000
65	B	126	TYR	0	-0.039	-0.042	42.924	0.200	0.200	0.000	0.000	0.000	0.000
66	B	127	GLY	0	0.034	0.026	46.630	-0.046	-0.046	0.000	0.000	0.000	0.000
67	B	128	PRO	0	-0.062	-0.017	49.573	0.034	0.034	0.000	0.000	0.000	0.000
68	B	129	VAL	0	0.030	0.011	52.202	0.093	0.093	0.000	0.000	0.000	0.000
69	B	130	ASP	-1	-0.825	-0.905	54.625	-5.480	-5.480	0.000	0.000	0.000	0.000
70	B	131	GLY	0	0.002	-0.009	57.769	-0.082	-0.082	0.000	0.000	0.000	0.000
71	B	132	ASP	-1	-0.857	-0.911	59.530	-5.352	-5.352	0.000	0.000	0.000	0.000
72	B	133	SER	0	-0.033	-0.009	62.580	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	134	ILE	0	0.023	0.029	64.675	0.060	0.060	0.000	0.000	0.000	0.000
74	B	135	THR	0	-0.008	-0.013	67.237	0.042	0.042	0.000	0.000	0.000	0.000
75	B	136	SER	0	-0.015	-0.007	71.028	0.000	0.000	0.000	0.000	0.000	0.000
76	B	137	THR	0	-0.063	-0.062	73.682	0.041	0.041	0.000	0.000	0.000	0.000
77	B	138	GLU	-1	-0.879	-0.916	77.145	-4.237	-4.237	0.000	0.000	0.000	0.000
78	B	139	GLU	-1	-0.923	-0.970	79.878	-3.812	-3.812	0.000	0.000	0.000	0.000
79	B	140	ILE	0	-0.099	-0.030	83.690	-0.019	-0.019	0.000	0.000	0.000	0.000
80	B	141	PRO	0	0.030	0.011	86.221	0.032	0.032	0.000	0.000	0.000	0.000
81	B	142	PHE	0	0.005	-0.006	89.322	0.000	0.000	0.000	0.000	0.000	0.000
82	B	143	ASP	-1	-0.865	-0.913	92.848	-3.470	-3.470	0.000	0.000	0.000	0.000
83	B	144	LYS	1	0.786	0.863	95.870	3.375	3.375	0.000	0.000	0.000	0.000
84	B	145	LYS	1	0.790	0.888	96.913	3.411	3.411	0.000	0.000	0.000	0.000
85	B	160	VAL	0	0.002	0.005	104.223	0.011	0.011	0.000	0.000	0.000	0.000
86	B	161	GLN	0	-0.068	-0.041	98.942	0.026	0.026	0.000	0.000	0.000	0.000
87	B	162	LYS	1	0.857	0.913	94.753	3.451	3.451	0.000	0.000	0.000	0.000
88	B	163	GLY	0	0.051	0.027	96.757	-0.013	-0.013	0.000	0.000	0.000	0.000
89	B	164	GLU	-1	-0.859	-0.916	91.997	-3.554	-3.554	0.000	0.000	0.000	0.000
90	B	165	PRO	0	0.064	0.049	87.661	0.014	0.014	0.000	0.000	0.000	0.000
91	B	166	GLY	0	-0.008	-0.006	87.482	0.020	0.020	0.000	0.000	0.000	0.000
92	B	167	THR	0	-0.003	-0.022	82.091	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	168	LYS	1	0.856	0.913	79.131	4.157	4.157	0.000	0.000	0.000	0.000
94	B	169	THR	0	0.016	0.004	75.503	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	170	ILE	0	-0.020	-0.014	72.670	0.012	0.012	0.000	0.000	0.000	0.000
96	B	171	THR	0	0.001	0.004	70.615	-0.010	-0.010	0.000	0.000	0.000	0.000
97	B	172	THR	0	0.004	-0.010	65.770	0.040	0.040	0.000	0.000	0.000	0.000
98	B	173	PRO	0	0.004	0.010	63.931	-0.043	-0.043	0.000	0.000	0.000	0.000
99	B	174	THR	0	-0.021	-0.020	60.620	-0.045	-0.045	0.000	0.000	0.000	0.000
100	B	175	THR	0	-0.005	0.000	56.312	0.006	0.006	0.000	0.000	0.000	0.000
101	B	176	LYS	1	0.876	0.925	54.857	5.728	5.728	0.000	0.000	0.000	0.000
102	B	177	ASN	0	0.083	0.046	47.180	-0.077	-0.077	0.000	0.000	0.000	0.000
103	B	178	PRO	0	-0.033	-0.018	48.583	0.055	0.055	0.000	0.000	0.000	0.000
104	B	179	LEU	0	0.009	0.015	43.697	0.040	0.040	0.000	0.000	0.000	0.000
105	B	180	THR	0	-0.037	-0.020	47.558	-0.083	-0.083	0.000	0.000	0.000	0.000
106	B	181	GLY	0	-0.047	-0.014	49.769	0.092	0.092	0.000	0.000	0.000	0.000
107	B	182	GLU	-1	-0.953	-0.971	50.958	-6.255	-6.255	0.000	0.000	0.000	0.000
108	B	183	LYS	1	0.816	0.896	53.905	5.326	5.326	0.000	0.000	0.000	0.000
109	B	184	VAL	0	-0.013	-0.010	51.733	-0.030	-0.030	0.000	0.000	0.000	0.000
110	B	185	GLY	0	0.009	0.013	55.096	-0.019	-0.019	0.000	0.000	0.000	0.000
111	B	186	GLU	-1	-0.849	-0.922	58.085	-5.200	-5.200	0.000	0.000	0.000	0.000
112	B	187	GLY	0	-0.006	0.006	61.890	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	188	LYS	1	0.906	0.939	64.121	5.023	5.023	0.000	0.000	0.000	0.000
114	B	189	SER	0	0.054	0.028	67.639	-0.033	-0.033	0.000	0.000	0.000	0.000
115	B	190	THR	0	-0.019	0.006	70.199	0.018	0.018	0.000	0.000	0.000	0.000
116	B	191	GLU	-1	-0.823	-0.906	73.112	-4.243	-4.243	0.000	0.000	0.000	0.000
117	B	192	LYS	1	0.900	0.946	76.580	4.100	4.100	0.000	0.000	0.000	0.000
118	B	193	VAL	0	0.009	0.024	79.225	-0.008	-0.008	0.000	0.000	0.000	0.000
119	B	194	THR	0	-0.038	-0.022	80.024	0.005	0.005	0.000	0.000	0.000	0.000
120	B	195	LYS	1	0.840	0.929	83.099	3.694	3.694	0.000	0.000	0.000	0.000
121	B	196	GLN	0	0.050	0.022	86.549	-0.028	-0.028	0.000	0.000	0.000	0.000
122	B	197	PRO	0	0.005	0.010	88.540	0.010	0.010	0.000	0.000	0.000	0.000
123	B	198	VAL	0	-0.056	-0.028	90.914	0.024	0.024	0.000	0.000	0.000	0.000
124	B	199	ASP	-1	-0.740	-0.861	94.558	-3.404	-3.404	0.000	0.000	0.000	0.000
125	B	200	GLU	-1	-0.798	-0.879	97.262	-3.312	-3.312	0.000	0.000	0.000	0.000
126	B	201	ILE	0	-0.048	-0.027	99.588	0.008	0.008	0.000	0.000	0.000	0.000
127	B	202	VAL	0	0.018	0.010	103.307	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:LYS)