FMO DATABASE

FMODB ID: 6N42Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-737358.012671
FMO2-HF: Nuclear repulsion	690340.639595
FMO2-HF: Total energy	-47017.373076
FMO2-MP2: Total energy	-47157.43942

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.
-250.641	-246.709	22.7	-14.69	-11.942	-0.15

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 : 0.860 / q_NPA : 0.918

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	-0.884	-0.941	1.649	-153.056	-150.852	22.616	-14.259	-10.561	-0.149
4	B	20	PHE	0	0.050	0.023	3.483	9.870	10.210	0.015	-0.113	-0.243	-0.001
5	B	21	ASP	-1	-0.810	-0.921	6.890	-28.998	-28.998	0.000	0.000	0.000	0.000
6	B	22	PRO	0	-0.055	-0.028	9.753	1.950	1.950	0.000	0.000	0.000	0.000
7	B	23	ASN	0	-0.056	-0.036	13.006	2.084	2.084	0.000	0.000	0.000	0.000
8	B	24	LEU	0	-0.012	0.021	11.855	1.663	1.663	0.000	0.000	0.000	0.000
9	B	25	ALA	0	0.007	-0.001	15.097	0.800	0.800	0.000	0.000	0.000	0.000
10	B	26	PRO	0	-0.007	-0.003	15.604	-1.354	-1.354	0.000	0.000	0.000	0.000
11	B	27	GLY	0	-0.032	-0.007	15.189	0.616	0.616	0.000	0.000	0.000	0.000
12	B	73	ILE	0	-0.004	0.006	3.059	-1.309	-0.260	0.070	-0.265	-0.853	0.000
13	B	74	VAL	0	-0.055	-0.037	4.386	5.655	5.994	-0.001	-0.053	-0.285	0.000
14	B	75	HIS	0	0.041	0.022	5.247	-5.400	-5.400	0.000	0.000	0.000	0.000
15	B	76	TYR	0	-0.077	-0.055	5.538	1.630	1.630	0.000	0.000	0.000	0.000
16	B	77	GLY	0	0.072	0.044	9.904	-1.151	-1.151	0.000	0.000	0.000	0.000
17	B	78	GLY	0	-0.042	-0.042	12.562	-0.686	-0.686	0.000	0.000	0.000	0.000
18	B	79	GLU	-1	-0.920	-0.965	13.747	-15.634	-15.634	0.000	0.000	0.000	0.000
19	B	80	GLU	-1	-0.849	-0.915	17.024	-13.690	-13.690	0.000	0.000	0.000	0.000
20	B	81	ILE	0	-0.090	-0.026	19.441	0.193	0.193	0.000	0.000	0.000	0.000
21	B	82	LYS	1	0.871	0.907	22.540	13.112	13.112	0.000	0.000	0.000	0.000
22	B	83	PRO	0	0.020	0.013	26.192	-0.123	-0.123	0.000	0.000	0.000	0.000
23	B	84	GLY	0	0.003	0.013	28.490	0.179	0.179	0.000	0.000	0.000	0.000
24	B	85	HIS	0	-0.063	-0.049	31.110	-0.035	-0.035	0.000	0.000	0.000	0.000
25	B	86	LYS	1	0.861	0.922	31.669	10.080	10.080	0.000	0.000	0.000	0.000
26	B	87	ASP	-1	-0.801	-0.895	36.578	-7.705	-7.705	0.000	0.000	0.000	0.000
27	B	88	GLU	-1	-0.969	-0.988	36.898	-8.745	-8.745	0.000	0.000	0.000	0.000
28	B	89	PHE	0	0.020	-0.001	41.447	0.202	0.202	0.000	0.000	0.000	0.000
29	B	90	ASP	-1	-0.816	-0.908	44.223	-7.242	-7.242	0.000	0.000	0.000	0.000
30	B	91	PRO	0	-0.032	-0.023	45.777	0.157	0.157	0.000	0.000	0.000	0.000
31	B	92	ASN	0	-0.086	-0.059	46.804	0.281	0.281	0.000	0.000	0.000	0.000
32	B	93	ALA	0	-0.002	0.023	47.026	0.076	0.076	0.000	0.000	0.000	0.000
33	B	94	PRO	0	-0.002	-0.011	49.075	0.142	0.142	0.000	0.000	0.000	0.000
34	B	95	LYS	1	0.857	0.902	51.674	5.479	5.479	0.000	0.000	0.000	0.000
35	B	96	GLY	0	-0.050	-0.038	52.685	0.054	0.054	0.000	0.000	0.000	0.000
36	B	97	SER	0	-0.087	-0.040	49.070	-0.074	-0.074	0.000	0.000	0.000	0.000
37	B	98	GLN	0	0.039	0.011	45.052	0.112	0.112	0.000	0.000	0.000	0.000
38	B	99	GLU	-1	-0.867	-0.914	41.722	-7.724	-7.724	0.000	0.000	0.000	0.000
39	B	100	ASP	-1	-0.861	-0.935	40.073	-7.825	-7.825	0.000	0.000	0.000	0.000
40	B	101	VAL	0	-0.086	-0.045	35.805	0.011	0.011	0.000	0.000	0.000	0.000
41	B	102	PRO	0	-0.003	-0.001	33.908	-0.161	-0.161	0.000	0.000	0.000	0.000
42	B	103	GLY	0	0.020	0.024	30.994	0.000	0.000	0.000	0.000	0.000	0.000
43	B	104	LYS	1	0.862	0.919	26.455	10.705	10.705	0.000	0.000	0.000	0.000
44	B	105	PRO	0	0.047	0.034	23.425	0.045	0.045	0.000	0.000	0.000	0.000
45	B	106	GLY	0	0.007	0.004	21.837	-0.127	-0.127	0.000	0.000	0.000	0.000
46	B	107	VAL	0	-0.029	-0.023	15.290	-0.309	-0.309	0.000	0.000	0.000	0.000
47	B	108	LYS	1	0.902	0.953	15.717	19.150	19.150	0.000	0.000	0.000	0.000
48	B	109	ASN	0	-0.016	-0.004	8.907	0.522	0.522	0.000	0.000	0.000	0.000
49	B	110	PRO	0	0.000	-0.014	10.918	0.749	0.749	0.000	0.000	0.000	0.000
50	B	111	ASP	-1	-0.786	-0.839	8.673	-34.143	-34.143	0.000	0.000	0.000	0.000
51	B	112	THR	0	0.021	0.014	11.482	1.619	1.619	0.000	0.000	0.000	0.000
52	B	113	GLY	0	-0.044	-0.016	14.340	0.335	0.335	0.000	0.000	0.000	0.000
53	B	114	GLU	-1	-0.919	-0.962	12.649	-20.737	-20.737	0.000	0.000	0.000	0.000
54	B	115	VAL	0	0.024	0.004	15.432	-0.416	-0.416	0.000	0.000	0.000	0.000
55	B	116	VAL	0	-0.018	-0.002	13.095	0.092	0.092	0.000	0.000	0.000	0.000
56	B	117	THR	0	-0.049	-0.024	16.118	0.292	0.292	0.000	0.000	0.000	0.000
57	B	118	PRO	0	0.031	0.012	19.369	0.048	0.048	0.000	0.000	0.000	0.000
58	B	119	PRO	0	0.002	0.008	22.638	-0.116	-0.116	0.000	0.000	0.000	0.000
59	B	120	VAL	0	-0.083	-0.048	24.995	0.249	0.249	0.000	0.000	0.000	0.000
60	B	121	ASP	-1	-0.826	-0.907	28.393	-10.744	-10.744	0.000	0.000	0.000	0.000
61	B	122	ASP	-1	-0.833	-0.916	31.068	-9.680	-9.680	0.000	0.000	0.000	0.000
62	B	123	VAL	0	-0.017	-0.004	34.080	0.046	0.046	0.000	0.000	0.000	0.000
63	B	124	THR	0	0.004	0.017	37.120	0.030	0.030	0.000	0.000	0.000	0.000
64	B	125	LYS	1	0.796	0.889	39.710	8.022	8.022	0.000	0.000	0.000	0.000
65	B	126	TYR	0	-0.033	-0.027	42.898	0.229	0.229	0.000	0.000	0.000	0.000
66	B	127	GLY	0	0.033	0.016	46.423	-0.023	-0.023	0.000	0.000	0.000	0.000
67	B	128	PRO	0	-0.061	-0.006	49.278	0.053	0.053	0.000	0.000	0.000	0.000
68	B	129	VAL	0	0.030	0.013	52.030	0.080	0.080	0.000	0.000	0.000	0.000
69	B	130	ASP	-1	-0.825	-0.902	54.532	-5.473	-5.473	0.000	0.000	0.000	0.000
70	B	131	GLY	0	0.015	-0.010	57.357	-0.098	-0.098	0.000	0.000	0.000	0.000
71	B	132	ASP	-1	-0.896	-0.930	59.392	-5.318	-5.318	0.000	0.000	0.000	0.000
72	B	133	SER	0	-0.033	0.003	62.549	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	134	ILE	0	0.015	0.007	64.635	0.039	0.039	0.000	0.000	0.000	0.000
74	B	135	THR	0	0.002	-0.005	67.294	0.041	0.041	0.000	0.000	0.000	0.000
75	B	136	SER	0	-0.014	-0.002	71.064	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	137	THR	0	-0.028	-0.024	73.663	0.018	0.018	0.000	0.000	0.000	0.000
77	B	138	GLU	-1	-0.887	-0.931	76.892	-4.245	-4.245	0.000	0.000	0.000	0.000
78	B	139	GLU	-1	-0.921	-0.963	79.702	-3.822	-3.822	0.000	0.000	0.000	0.000
79	B	140	ILE	0	-0.108	-0.041	83.470	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	141	PRO	0	0.009	0.002	86.081	0.034	0.034	0.000	0.000	0.000	0.000
81	B	142	PHE	0	0.010	0.004	89.171	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	143	ASP	-1	-0.861	-0.898	92.537	-3.486	-3.486	0.000	0.000	0.000	0.000
83	B	144	LYS	1	0.783	0.858	95.359	3.385	3.385	0.000	0.000	0.000	0.000
84	B	145	LYS	1	0.790	0.862	96.753	3.413	3.413	0.000	0.000	0.000	0.000
85	B	160	VAL	0	0.001	0.003	103.761	0.010	0.010	0.000	0.000	0.000	0.000
86	B	161	GLN	0	-0.028	-0.025	99.552	0.016	0.016	0.000	0.000	0.000	0.000
87	B	162	LYS	1	0.859	0.920	94.514	3.451	3.451	0.000	0.000	0.000	0.000
88	B	163	GLY	0	0.052	0.033	96.512	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	164	GLU	-1	-0.857	-0.905	91.908	-3.572	-3.572	0.000	0.000	0.000	0.000
90	B	165	PRO	0	0.063	0.048	87.884	0.015	0.015	0.000	0.000	0.000	0.000
91	B	166	GLY	0	0.014	-0.002	87.314	0.005	0.005	0.000	0.000	0.000	0.000
92	B	167	THR	0	-0.002	0.002	81.937	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	168	LYS	1	0.838	0.894	79.216	4.152	4.152	0.000	0.000	0.000	0.000
94	B	169	THR	0	-0.012	-0.012	75.160	-0.022	-0.022	0.000	0.000	0.000	0.000
95	B	170	ILE	0	-0.005	-0.014	72.311	0.010	0.010	0.000	0.000	0.000	0.000
96	B	171	THR	0	-0.003	0.001	70.357	-0.019	-0.019	0.000	0.000	0.000	0.000
97	B	172	THR	0	0.012	-0.009	65.787	0.039	0.039	0.000	0.000	0.000	0.000
98	B	173	PRO	0	0.005	0.008	63.734	-0.052	-0.052	0.000	0.000	0.000	0.000
99	B	174	THR	0	-0.012	-0.004	60.461	-0.044	-0.044	0.000	0.000	0.000	0.000
100	B	175	THR	0	0.004	0.004	56.059	0.011	0.011	0.000	0.000	0.000	0.000
101	B	176	LYS	1	0.914	0.956	54.647	5.737	5.737	0.000	0.000	0.000	0.000
102	B	177	ASN	0	0.092	0.049	47.096	-0.072	-0.072	0.000	0.000	0.000	0.000
103	B	178	PRO	0	-0.041	-0.008	48.749	0.053	0.053	0.000	0.000	0.000	0.000
104	B	179	LEU	0	0.016	0.015	43.773	0.044	0.044	0.000	0.000	0.000	0.000
105	B	180	THR	0	-0.030	-0.014	47.771	-0.059	-0.059	0.000	0.000	0.000	0.000
106	B	181	GLY	0	-0.041	-0.022	49.415	0.086	0.086	0.000	0.000	0.000	0.000
107	B	182	GLU	-1	-0.985	-0.983	51.107	-6.218	-6.218	0.000	0.000	0.000	0.000
108	B	183	LYS	1	0.826	0.900	53.781	5.343	5.343	0.000	0.000	0.000	0.000
109	B	184	VAL	0	-0.024	-0.015	51.709	-0.066	-0.066	0.000	0.000	0.000	0.000
110	B	185	GLY	0	0.005	0.007	55.070	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	186	GLU	-1	-0.850	-0.928	58.226	-5.194	-5.194	0.000	0.000	0.000	0.000
112	B	187	GLY	0	-0.047	-0.029	62.002	0.005	0.005	0.000	0.000	0.000	0.000
113	B	188	LYS	1	0.931	0.953	63.973	4.999	4.999	0.000	0.000	0.000	0.000
114	B	189	SER	0	0.048	0.025	67.506	-0.030	-0.030	0.000	0.000	0.000	0.000
115	B	190	THR	0	-0.011	0.009	70.307	0.015	0.015	0.000	0.000	0.000	0.000
116	B	191	GLU	-1	-0.857	-0.911	73.284	-4.283	-4.283	0.000	0.000	0.000	0.000
117	B	192	LYS	1	0.961	0.976	76.641	4.131	4.131	0.000	0.000	0.000	0.000
118	B	193	VAL	0	-0.010	-0.002	79.052	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	194	THR	0	-0.028	-0.012	79.938	0.023	0.023	0.000	0.000	0.000	0.000
120	B	195	LYS	1	0.852	0.924	82.907	3.707	3.707	0.000	0.000	0.000	0.000
121	B	196	GLN	0	0.027	0.009	86.406	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	197	PRO	0	-0.017	0.000	88.464	0.013	0.013	0.000	0.000	0.000	0.000
123	B	198	VAL	0	-0.047	-0.024	90.739	0.026	0.026	0.000	0.000	0.000	0.000
124	B	199	ASP	-1	-0.779	-0.877	94.300	-3.421	-3.421	0.000	0.000	0.000	0.000
125	B	200	GLU	-1	-0.792	-0.891	96.785	-3.323	-3.323	0.000	0.000	0.000	0.000
126	B	201	ILE	0	-0.028	-0.014	99.597	0.005	0.005	0.000	0.000	0.000	0.000
127	B	202	VAL	0	-0.001	0.004	103.252	0.021	0.021	0.000	0.000	0.000	0.000

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