FMO DATABASE

FMODB ID: 4L92N

Calculation Name: 5TU9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TU9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5HKE8

Base Structure: X-ray

Registration Date: 2023-09-26

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-861493.793411
FMO2-HF: Nuclear repulsion	809421.505527
FMO2-HF: Total energy	-52072.287884
FMO2-MP2: Total energy	-52227.306919

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
-54.993	-49.991	19.32	-11.592	-12.728	0.072

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.884 / q_NPA : -0.938

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	13	PRO	0	0.006	0.006	3.540	1.875	3.944	0.011	-0.844	-1.236	0.002
4	A	14	PHE	0	-0.008	-0.005	4.859	-1.828	-1.728	-0.001	-0.004	-0.094	0.000
5	A	15	ASP	-1	-0.824	-0.897	7.566	19.183	19.183	0.000	0.000	0.000	0.000
6	A	16	LYS	1	0.771	0.864	11.133	-21.815	-21.815	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.867	0.926	13.792	-19.160	-19.160	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.810	0.861	17.236	-13.204	-13.204	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.829	-0.892	20.599	13.542	13.542	0.000	0.000	0.000	0.000
10	A	20	PHE	0	0.052	0.024	23.708	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.022	-0.025	26.681	-0.323	-0.323	0.000	0.000	0.000	0.000
12	A	22	PRO	0	-0.015	-0.008	28.558	-0.071	-0.071	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.922	-0.957	30.229	9.946	9.946	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.115	-0.038	25.870	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.931	0.958	30.608	-9.493	-9.493	0.000	0.000	0.000	0.000
16	A	26	PRO	0	0.016	-0.012	31.467	0.302	0.302	0.000	0.000	0.000	0.000
17	A	27	GLY	0	-0.034	-0.005	30.419	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.929	-0.947	27.778	10.879	10.879	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.785	-0.881	22.827	13.223	13.223	0.000	0.000	0.000	0.000
20	A	30	ARG	1	0.844	0.909	22.647	-12.356	-12.356	0.000	0.000	0.000	0.000
21	A	31	VAL	0	-0.019	-0.005	16.012	0.238	0.238	0.000	0.000	0.000	0.000
22	A	32	LYS	1	0.821	0.913	19.360	-14.024	-14.024	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.068	-0.051	14.492	-0.829	-0.829	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.826	0.897	8.834	-30.462	-30.462	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.066	0.035	10.307	0.311	0.311	0.000	0.000	0.000	0.000
26	A	36	GLU	-1	-0.863	-0.919	7.273	36.330	36.330	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.020	0.018	2.586	-7.928	-5.851	1.599	-1.588	-2.089	0.015
28	A	38	GLY	0	0.005	0.029	4.203	-1.446	-1.033	0.001	-0.113	-0.300	0.000
29	A	39	THR	0	0.043	0.030	2.442	6.185	9.728	3.907	-3.437	-4.013	0.004
30	A	40	LYS	1	0.879	0.918	1.944	-89.370	-92.570	13.803	-5.606	-4.996	0.051
31	A	65	ILE	0	-0.003	-0.001	7.461	0.547	0.547	0.000	0.000	0.000	0.000
32	A	66	THR	0	-0.019	-0.025	7.649	-0.987	-0.987	0.000	0.000	0.000	0.000
33	A	67	LYS	1	0.877	0.939	5.575	-45.544	-45.544	0.000	0.000	0.000	0.000
34	A	68	GLN	0	0.015	0.011	6.743	5.376	5.376	0.000	0.000	0.000	0.000
35	A	69	PRO	0	-0.025	-0.021	6.412	0.923	0.923	0.000	0.000	0.000	0.000
36	A	70	VAL	0	-0.015	-0.004	8.189	-3.092	-3.092	0.000	0.000	0.000	0.000
37	A	71	ASP	-1	-0.843	-0.930	10.180	23.125	23.125	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.787	-0.879	11.800	21.897	21.897	0.000	0.000	0.000	0.000
39	A	73	ILE	0	-0.061	-0.014	13.324	-0.728	-0.728	0.000	0.000	0.000	0.000
40	A	74	THR	0	0.002	0.000	17.103	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	75	GLU	-1	-0.786	-0.867	19.592	12.731	12.731	0.000	0.000	0.000	0.000
42	A	76	TYR	0	-0.074	-0.072	23.305	0.359	0.359	0.000	0.000	0.000	0.000
43	A	77	GLY	0	0.060	0.041	26.138	-0.158	-0.158	0.000	0.000	0.000	0.000
44	A	78	GLY	0	0.006	-0.013	29.916	0.082	0.082	0.000	0.000	0.000	0.000
45	A	79	GLU	-1	-0.846	-0.910	32.732	9.045	9.045	0.000	0.000	0.000	0.000
46	A	80	GLU	-1	-0.865	-0.929	35.269	7.805	7.805	0.000	0.000	0.000	0.000
47	A	81	ILE	0	-0.058	-0.013	38.594	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	82	LYS	1	0.842	0.900	40.616	-7.685	-7.685	0.000	0.000	0.000	0.000
49	A	83	PRO	0	0.019	0.012	44.723	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	84	GLY	0	0.017	0.028	47.937	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	85	HIS	0	-0.040	-0.042	51.152	0.056	0.056	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.845	0.926	54.556	-5.750	-5.750	0.000	0.000	0.000	0.000
53	A	87	ASP	-1	-0.809	-0.909	57.806	5.231	5.231	0.000	0.000	0.000	0.000
54	A	88	GLU	-1	-0.883	-0.940	58.887	5.476	5.476	0.000	0.000	0.000	0.000
55	A	89	PHE	0	-0.005	-0.016	62.828	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	90	ASP	-1	-0.826	-0.923	64.898	4.948	4.948	0.000	0.000	0.000	0.000
57	A	91	PRO	0	-0.050	-0.030	66.889	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	92	ASN	0	-0.068	-0.041	68.551	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	93	ALA	0	0.019	0.031	66.576	0.003	0.003	0.000	0.000	0.000	0.000
60	A	94	PRO	0	-0.013	-0.017	67.682	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	95	LYS	1	0.866	0.906	70.416	-4.132	-4.132	0.000	0.000	0.000	0.000
62	A	96	GLY	0	-0.057	-0.035	71.678	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	97	SER	0	-0.087	-0.042	66.886	0.058	0.058	0.000	0.000	0.000	0.000
64	A	98	GLN	0	0.006	-0.016	61.696	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	99	GLU	-1	-0.874	-0.916	59.387	5.404	5.404	0.000	0.000	0.000	0.000
66	A	100	ASP	-1	-0.819	-0.878	56.912	5.445	5.445	0.000	0.000	0.000	0.000
67	A	101	VAL	0	-0.055	-0.030	53.819	0.049	0.049	0.000	0.000	0.000	0.000
68	A	102	PRO	0	0.008	0.006	50.338	0.040	0.040	0.000	0.000	0.000	0.000
69	A	103	GLY	0	0.041	0.028	49.871	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	104	LYS	1	0.776	0.869	44.879	-6.499	-6.499	0.000	0.000	0.000	0.000
71	A	105	PRO	0	0.038	0.021	41.479	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	106	GLY	0	0.028	0.015	41.972	0.021	0.021	0.000	0.000	0.000	0.000
73	A	107	VAL	0	-0.039	-0.029	35.511	0.160	0.160	0.000	0.000	0.000	0.000
74	A	108	LYS	1	0.831	0.921	35.445	-8.849	-8.849	0.000	0.000	0.000	0.000
75	A	109	ASN	0	0.046	0.008	32.360	0.450	0.450	0.000	0.000	0.000	0.000
76	A	110	PRO	0	-0.053	-0.020	30.055	-0.253	-0.253	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.840	-0.894	28.358	10.946	10.946	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.070	-0.068	31.414	-0.155	-0.155	0.000	0.000	0.000	0.000
79	A	113	GLY	0	-0.052	-0.028	34.603	-0.264	-0.264	0.000	0.000	0.000	0.000
80	A	114	GLU	-1	-0.874	-0.892	35.529	8.511	8.511	0.000	0.000	0.000	0.000
81	A	115	VAL	0	0.000	-0.020	37.904	0.168	0.168	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.013	-0.002	35.239	0.007	0.007	0.000	0.000	0.000	0.000
83	A	117	THR	0	-0.041	-0.023	38.647	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	118	PRO	0	0.016	0.013	41.250	0.052	0.052	0.000	0.000	0.000	0.000
85	A	119	PRO	0	0.018	0.007	44.391	0.047	0.047	0.000	0.000	0.000	0.000
86	A	120	VAL	0	-0.080	-0.039	45.746	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.874	-0.946	48.973	6.240	6.240	0.000	0.000	0.000	0.000
88	A	122	ASP	-1	-0.845	-0.922	50.640	6.304	6.304	0.000	0.000	0.000	0.000
89	A	123	VAL	0	-0.052	-0.028	52.969	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	124	THR	0	-0.009	0.003	56.597	0.044	0.044	0.000	0.000	0.000	0.000
91	A	125	LYS	1	0.815	0.892	58.998	-5.477	-5.477	0.000	0.000	0.000	0.000
92	A	126	TYR	0	-0.018	-0.019	62.492	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.032	0.032	66.165	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	128	PRO	0	-0.040	-0.007	69.155	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	129	VAL	0	0.017	0.001	72.038	0.000	0.000	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.841	-0.898	74.694	4.085	4.085	0.000	0.000	0.000	0.000
97	A	131	GLY	0	0.007	-0.020	77.960	0.041	0.041	0.000	0.000	0.000	0.000
98	A	132	ASP	-1	-0.897	-0.935	79.868	3.950	3.950	0.000	0.000	0.000	0.000
99	A	133	SER	0	-0.018	-0.009	83.274	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	134	ILE	0	0.005	0.009	85.846	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.008	-0.006	88.778	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	136	SER	0	-0.015	-0.001	92.173	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	137	THR	0	-0.015	-0.011	95.707	0.006	0.006	0.000	0.000	0.000	0.000
104	A	138	GLU	-1	-0.843	-0.925	99.160	3.185	3.185	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.846	-0.911	102.352	3.062	3.062	0.000	0.000	0.000	0.000
106	A	140	ILE	0	-0.050	-0.027	104.370	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	141	PRO	0	0.019	0.006	107.706	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	165	PRO	0	0.002	0.006	109.813	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	166	GLY	0	0.026	-0.007	107.755	0.009	0.009	0.000	0.000	0.000	0.000
110	A	167	THR	0	-0.052	-0.035	102.061	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	168	LYS	1	0.764	0.886	100.367	-3.227	-3.227	0.000	0.000	0.000	0.000
112	A	169	THR	0	0.003	-0.012	94.789	0.002	0.002	0.000	0.000	0.000	0.000
113	A	170	ILE	0	-0.015	-0.002	94.100	0.008	0.008	0.000	0.000	0.000	0.000
114	A	171	THR	0	0.020	-0.002	89.259	0.018	0.018	0.000	0.000	0.000	0.000
115	A	172	THR	0	-0.002	-0.015	86.990	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	173	PRO	0	-0.007	0.016	84.048	0.020	0.020	0.000	0.000	0.000	0.000
117	A	174	THR	0	0.006	-0.012	81.893	0.017	0.017	0.000	0.000	0.000	0.000
118	A	175	THR	0	-0.010	0.006	76.827	0.028	0.028	0.000	0.000	0.000	0.000
119	A	176	LYS	1	0.886	0.948	75.491	-4.182	-4.182	0.000	0.000	0.000	0.000
120	A	177	ASN	0	0.098	0.054	69.147	0.070	0.070	0.000	0.000	0.000	0.000
121	A	178	PRO	0	-0.031	-0.014	69.167	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	179	LEU	0	0.008	0.014	65.129	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	180	THR	0	-0.014	-0.008	69.005	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	181	GLY	0	-0.032	-0.012	71.555	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	182	GLU	-1	-0.983	-0.982	73.204	4.325	4.325	0.000	0.000	0.000	0.000
126	A	183	LYS	1	0.832	0.889	75.774	-3.868	-3.868	0.000	0.000	0.000	0.000
127	A	184	VAL	0	0.004	-0.001	73.617	0.017	0.017	0.000	0.000	0.000	0.000
128	A	185	GLY	0	0.008	0.008	77.027	0.006	0.006	0.000	0.000	0.000	0.000
129	A	186	GLU	-1	-0.874	-0.924	79.982	3.778	3.778	0.000	0.000	0.000	0.000
130	A	187	GLY	0	-0.011	-0.006	83.473	0.019	0.019	0.000	0.000	0.000	0.000
131	A	188	LYS	1	0.941	0.962	84.584	-3.630	-3.630	0.000	0.000	0.000	0.000
132	A	189	SER	0	0.054	0.026	87.939	0.017	0.017	0.000	0.000	0.000	0.000
133	A	190	THR	0	-0.086	-0.031	90.881	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	191	GLU	-1	-0.806	-0.895	93.230	3.286	3.286	0.000	0.000	0.000	0.000
135	A	192	LYS	1	0.903	0.944	96.099	-3.289	-3.289	0.000	0.000	0.000	0.000
136	A	193	VAL	0	0.035	0.017	98.024	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	194	THR	0	-0.004	0.006	98.434	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	195	LYS	1	0.855	0.958	101.134	-3.052	-3.052	0.000	0.000	0.000	0.000
139	A	196	GLN	0	0.053	0.025	104.153	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)