FMO DATABASE

FMODB ID: 2JMQR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-737331.756389
FMO2-HF: Nuclear repulsion	690315.071919
FMO2-HF: Total energy	-47016.684471
FMO2-MP2: Total energy	-47156.753721

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.
-241.612	-232.882	16.051	-12.862	-11.919	-0.141

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 : 0.874 / q_NPA : 0.936

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	-0.882	-0.949	1.840	-142.472	-135.655	15.884	-12.362	-10.339	-0.138
4	B	20	PHE	0	0.037	0.023	3.424	9.862	10.265	0.016	-0.156	-0.263	-0.002
5	B	21	ASP	-1	-0.828	-0.925	6.809	-29.654	-29.654	0.000	0.000	0.000	0.000
6	B	22	PRO	0	-0.046	-0.027	9.497	2.068	2.068	0.000	0.000	0.000	0.000
7	B	23	ASN	0	-0.043	-0.021	12.793	2.052	2.052	0.000	0.000	0.000	0.000
8	B	24	LEU	0	-0.029	0.003	11.694	1.655	1.655	0.000	0.000	0.000	0.000
9	B	25	ALA	0	-0.003	-0.006	14.842	0.821	0.821	0.000	0.000	0.000	0.000
10	B	26	PRO	0	-0.009	0.000	15.505	-1.323	-1.323	0.000	0.000	0.000	0.000
11	B	27	GLY	0	-0.008	0.001	14.684	0.941	0.941	0.000	0.000	0.000	0.000
12	B	73	ILE	0	-0.033	-0.026	2.834	-1.483	-0.330	0.152	-0.287	-1.018	-0.001
13	B	74	VAL	0	-0.027	-0.009	4.242	5.727	6.084	-0.001	-0.057	-0.299	0.000
14	B	75	HIS	0	0.059	0.032	5.267	-5.638	-5.638	0.000	0.000	0.000	0.000
15	B	76	TYR	0	-0.077	-0.055	5.767	1.883	1.883	0.000	0.000	0.000	0.000
16	B	77	GLY	0	0.073	0.045	9.823	-1.249	-1.249	0.000	0.000	0.000	0.000
17	B	78	GLY	0	-0.040	-0.043	12.564	-0.636	-0.636	0.000	0.000	0.000	0.000
18	B	79	GLU	-1	-0.920	-0.956	13.795	-15.468	-15.468	0.000	0.000	0.000	0.000
19	B	80	GLU	-1	-0.894	-0.959	17.140	-13.837	-13.837	0.000	0.000	0.000	0.000
20	B	81	ILE	0	-0.096	-0.033	19.333	0.242	0.242	0.000	0.000	0.000	0.000
21	B	82	LYS	1	0.902	0.940	22.628	12.808	12.808	0.000	0.000	0.000	0.000
22	B	83	PRO	0	0.004	0.006	26.277	-0.123	-0.123	0.000	0.000	0.000	0.000
23	B	84	GLY	0	-0.001	0.003	28.530	0.187	0.187	0.000	0.000	0.000	0.000
24	B	85	HIS	0	-0.055	-0.034	31.175	-0.024	-0.024	0.000	0.000	0.000	0.000
25	B	86	LYS	1	0.941	0.964	32.375	9.847	9.847	0.000	0.000	0.000	0.000
26	B	87	ASP	-1	-0.815	-0.911	36.588	-7.672	-7.672	0.000	0.000	0.000	0.000
27	B	88	GLU	-1	-0.987	-0.994	37.129	-8.685	-8.685	0.000	0.000	0.000	0.000
28	B	89	PHE	0	0.009	-0.007	41.400	0.198	0.198	0.000	0.000	0.000	0.000
29	B	90	ASP	-1	-0.846	-0.926	44.208	-7.279	-7.279	0.000	0.000	0.000	0.000
30	B	91	PRO	0	-0.037	-0.028	45.669	0.158	0.158	0.000	0.000	0.000	0.000
31	B	92	ASN	0	-0.050	-0.039	47.033	0.295	0.295	0.000	0.000	0.000	0.000
32	B	93	ALA	0	-0.001	0.030	46.977	0.075	0.075	0.000	0.000	0.000	0.000
33	B	94	PRO	0	-0.004	-0.014	48.943	0.146	0.146	0.000	0.000	0.000	0.000
34	B	95	LYS	1	0.904	0.942	51.575	5.471	5.471	0.000	0.000	0.000	0.000
35	B	96	GLY	0	-0.060	-0.041	52.645	0.054	0.054	0.000	0.000	0.000	0.000
36	B	97	SER	0	-0.081	-0.024	48.996	-0.074	-0.074	0.000	0.000	0.000	0.000
37	B	98	GLN	0	0.047	0.010	45.419	0.146	0.146	0.000	0.000	0.000	0.000
38	B	99	GLU	-1	-0.940	-0.966	41.599	-7.725	-7.725	0.000	0.000	0.000	0.000
39	B	100	ASP	-1	-0.872	-0.937	40.026	-7.810	-7.810	0.000	0.000	0.000	0.000
40	B	101	VAL	0	-0.088	-0.047	35.896	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	102	PRO	0	0.005	0.003	33.816	-0.163	-0.163	0.000	0.000	0.000	0.000
42	B	103	GLY	0	0.048	0.041	30.949	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	104	LYS	1	0.858	0.918	26.279	10.857	10.857	0.000	0.000	0.000	0.000
44	B	105	PRO	0	0.046	0.033	23.418	0.057	0.057	0.000	0.000	0.000	0.000
45	B	106	GLY	0	0.006	0.006	21.814	-0.133	-0.133	0.000	0.000	0.000	0.000
46	B	107	VAL	0	-0.020	-0.021	15.323	-0.290	-0.290	0.000	0.000	0.000	0.000
47	B	108	LYS	1	0.941	0.968	16.163	17.434	17.434	0.000	0.000	0.000	0.000
48	B	109	ASN	0	-0.024	0.004	8.908	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	110	PRO	0	0.015	-0.003	11.131	0.610	0.610	0.000	0.000	0.000	0.000
50	B	111	ASP	-1	-0.814	-0.865	8.957	-33.192	-33.192	0.000	0.000	0.000	0.000
51	B	112	THR	0	0.002	0.010	11.851	1.658	1.658	0.000	0.000	0.000	0.000
52	B	113	GLY	0	-0.048	-0.028	14.667	0.355	0.355	0.000	0.000	0.000	0.000
53	B	114	GLU	-1	-0.925	-0.960	12.745	-20.703	-20.703	0.000	0.000	0.000	0.000
54	B	115	VAL	0	0.026	-0.001	15.579	-0.410	-0.410	0.000	0.000	0.000	0.000
55	B	116	VAL	0	-0.019	-0.002	12.989	0.096	0.096	0.000	0.000	0.000	0.000
56	B	117	THR	0	-0.053	-0.026	16.072	0.246	0.246	0.000	0.000	0.000	0.000
57	B	118	PRO	0	0.026	0.011	19.280	0.054	0.054	0.000	0.000	0.000	0.000
58	B	119	PRO	0	0.008	0.008	22.603	-0.139	-0.139	0.000	0.000	0.000	0.000
59	B	120	VAL	0	-0.088	-0.050	24.964	0.253	0.253	0.000	0.000	0.000	0.000
60	B	121	ASP	-1	-0.855	-0.922	28.326	-10.838	-10.838	0.000	0.000	0.000	0.000
61	B	122	ASP	-1	-0.871	-0.938	31.052	-9.726	-9.726	0.000	0.000	0.000	0.000
62	B	123	VAL	0	-0.020	-0.006	34.064	0.053	0.053	0.000	0.000	0.000	0.000
63	B	124	THR	0	-0.004	0.013	37.082	0.093	0.093	0.000	0.000	0.000	0.000
64	B	125	LYS	1	0.897	0.957	39.303	8.172	8.172	0.000	0.000	0.000	0.000
65	B	126	TYR	0	-0.021	-0.017	42.832	0.246	0.246	0.000	0.000	0.000	0.000
66	B	127	GLY	0	0.033	0.015	46.372	-0.024	-0.024	0.000	0.000	0.000	0.000
67	B	128	PRO	0	-0.064	-0.005	49.198	0.053	0.053	0.000	0.000	0.000	0.000
68	B	129	VAL	0	0.022	0.000	51.933	0.078	0.078	0.000	0.000	0.000	0.000
69	B	130	ASP	-1	-0.845	-0.933	54.489	-5.480	-5.480	0.000	0.000	0.000	0.000
70	B	131	GLY	0	-0.007	-0.022	57.340	-0.102	-0.102	0.000	0.000	0.000	0.000
71	B	132	ASP	-1	-0.914	-0.942	59.373	-5.215	-5.215	0.000	0.000	0.000	0.000
72	B	133	SER	0	-0.048	-0.007	62.545	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	134	ILE	0	0.019	0.019	64.747	0.037	0.037	0.000	0.000	0.000	0.000
74	B	135	THR	0	-0.016	-0.021	67.262	0.037	0.037	0.000	0.000	0.000	0.000
75	B	136	SER	0	0.010	0.013	71.036	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	137	THR	0	-0.037	-0.030	73.625	0.038	0.038	0.000	0.000	0.000	0.000
77	B	138	GLU	-1	-0.890	-0.930	76.896	-4.248	-4.248	0.000	0.000	0.000	0.000
78	B	139	GLU	-1	-0.915	-0.968	79.640	-3.818	-3.818	0.000	0.000	0.000	0.000
79	B	140	ILE	0	-0.107	-0.040	83.411	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	141	PRO	0	0.008	0.004	86.007	0.032	0.032	0.000	0.000	0.000	0.000
81	B	142	PHE	0	0.024	0.005	89.091	0.001	0.001	0.000	0.000	0.000	0.000
82	B	143	ASP	-1	-0.893	-0.931	92.461	-3.502	-3.502	0.000	0.000	0.000	0.000
83	B	144	LYS	1	0.860	0.924	95.268	3.380	3.380	0.000	0.000	0.000	0.000
84	B	145	LYS	1	0.807	0.880	96.821	3.413	3.413	0.000	0.000	0.000	0.000
85	B	160	VAL	0	0.009	0.010	103.734	0.011	0.011	0.000	0.000	0.000	0.000
86	B	161	GLN	0	-0.066	-0.036	100.154	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	162	LYS	1	0.877	0.924	94.348	3.456	3.456	0.000	0.000	0.000	0.000
88	B	163	GLY	0	0.055	0.040	96.466	-0.010	-0.010	0.000	0.000	0.000	0.000
89	B	164	GLU	-1	-0.886	-0.937	92.133	-3.562	-3.562	0.000	0.000	0.000	0.000
90	B	165	PRO	0	0.070	0.058	87.857	0.014	0.014	0.000	0.000	0.000	0.000
91	B	166	GLY	0	0.016	-0.003	87.266	0.004	0.004	0.000	0.000	0.000	0.000
92	B	167	THR	0	0.013	0.005	81.899	-0.017	-0.017	0.000	0.000	0.000	0.000
93	B	168	LYS	1	0.927	0.952	79.594	4.130	4.130	0.000	0.000	0.000	0.000
94	B	169	THR	0	0.004	0.005	75.166	-0.025	-0.025	0.000	0.000	0.000	0.000
95	B	170	ILE	0	0.002	-0.005	72.165	0.009	0.009	0.000	0.000	0.000	0.000
96	B	171	THR	0	-0.018	-0.013	70.315	-0.024	-0.024	0.000	0.000	0.000	0.000
97	B	172	THR	0	0.036	0.017	65.688	0.035	0.035	0.000	0.000	0.000	0.000
98	B	173	PRO	0	-0.003	0.017	63.657	-0.052	-0.052	0.000	0.000	0.000	0.000
99	B	174	THR	0	-0.006	-0.012	60.344	-0.042	-0.042	0.000	0.000	0.000	0.000
100	B	175	THR	0	0.011	0.012	55.920	0.018	0.018	0.000	0.000	0.000	0.000
101	B	176	LYS	1	0.968	0.986	54.039	5.869	5.869	0.000	0.000	0.000	0.000
102	B	177	ASN	0	0.094	0.050	46.848	-0.056	-0.056	0.000	0.000	0.000	0.000
103	B	178	PRO	0	-0.053	-0.017	48.771	0.059	0.059	0.000	0.000	0.000	0.000
104	B	179	LEU	0	0.025	0.015	43.853	0.048	0.048	0.000	0.000	0.000	0.000
105	B	180	THR	0	-0.048	-0.015	47.786	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	181	GLY	0	-0.026	-0.019	49.431	0.085	0.085	0.000	0.000	0.000	0.000
107	B	182	GLU	-1	-0.980	-0.982	51.376	-6.178	-6.178	0.000	0.000	0.000	0.000
108	B	183	LYS	1	0.854	0.918	53.755	5.352	5.352	0.000	0.000	0.000	0.000
109	B	184	VAL	0	-0.031	-0.017	51.715	-0.063	-0.063	0.000	0.000	0.000	0.000
110	B	185	GLY	0	0.003	0.000	54.987	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	186	GLU	-1	-0.872	-0.938	58.128	-5.150	-5.150	0.000	0.000	0.000	0.000
112	B	187	GLY	0	-0.058	-0.038	61.906	0.007	0.007	0.000	0.000	0.000	0.000
113	B	188	LYS	1	0.933	0.951	63.869	4.964	4.964	0.000	0.000	0.000	0.000
114	B	189	SER	0	0.021	0.006	67.390	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	190	THR	0	-0.015	-0.001	70.210	0.012	0.012	0.000	0.000	0.000	0.000
116	B	191	GLU	-1	-0.914	-0.959	73.196	-4.339	-4.339	0.000	0.000	0.000	0.000
117	B	192	LYS	1	0.952	0.973	76.561	4.138	4.138	0.000	0.000	0.000	0.000
118	B	193	VAL	0	-0.020	-0.010	78.991	-0.006	-0.006	0.000	0.000	0.000	0.000
119	B	194	THR	0	-0.043	-0.014	79.873	0.004	0.004	0.000	0.000	0.000	0.000
120	B	195	LYS	1	0.851	0.936	82.877	3.707	3.707	0.000	0.000	0.000	0.000
121	B	196	GLN	0	0.021	0.011	86.373	0.004	0.004	0.000	0.000	0.000	0.000
122	B	197	PRO	0	-0.018	-0.003	88.362	0.012	0.012	0.000	0.000	0.000	0.000
123	B	198	VAL	0	-0.042	-0.021	90.682	0.023	0.023	0.000	0.000	0.000	0.000
124	B	199	ASP	-1	-0.757	-0.866	94.251	-3.438	-3.438	0.000	0.000	0.000	0.000
125	B	200	GLU	-1	-0.855	-0.945	96.721	-3.311	-3.311	0.000	0.000	0.000	0.000
126	B	201	ILE	0	-0.047	-0.023	99.535	0.006	0.006	0.000	0.000	0.000	0.000
127	B	202	VAL	0	-0.005	0.001	103.185	0.022	0.022	0.000	0.000	0.000	0.000

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