FMO DATABASE

FMODB ID: 8283Y

Calculation Name: 3TUL-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TUL

Chain ID: A

ChEMBL ID:

UniProt ID: Q56019

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	142
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-981916.065589
FMO2-HF: Nuclear repulsion	929846.50013
FMO2-HF: Total energy	-52069.565459
FMO2-MP2: Total energy	-52221.647115

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:81:ACE )

Summations of interaction energy for fragment #1(A:81:ACE )

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.
2.751	3.661	-0.007	-0.39	-0.512	-0.001

Interaction energy analysis for fragmet #1(A:81:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.021

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	83	GLY	0	0.001	0.021	3.821	1.380	2.231	-0.007	-0.380	-0.464	-0.001
4	A	84	GLN	0	-0.025	-0.011	6.030	0.390	0.390	0.000	0.000	0.000	0.000
5	A	85	LEU	0	0.028	-0.007	8.976	0.151	0.151	0.000	0.000	0.000	0.000
6	A	86	THR	0	0.021	0.023	9.439	0.065	0.065	0.000	0.000	0.000	0.000
7	A	87	LEU	0	0.011	0.002	11.916	0.074	0.074	0.000	0.000	0.000	0.000
8	A	88	LEU	0	-0.020	-0.012	13.424	0.048	0.048	0.000	0.000	0.000	0.000
9	A	89	LEU	0	0.063	0.026	14.612	0.035	0.035	0.000	0.000	0.000	0.000
10	A	90	GLY	0	-0.027	-0.011	16.110	0.027	0.027	0.000	0.000	0.000	0.000
11	A	91	LYS	1	0.962	0.972	17.221	0.298	0.298	0.000	0.000	0.000	0.000
12	A	92	LEU	0	0.004	0.012	19.155	0.016	0.016	0.000	0.000	0.000	0.000
13	A	93	MET	0	0.001	0.000	20.045	0.019	0.019	0.000	0.000	0.000	0.000
14	A	94	THR	0	-0.006	0.005	22.368	0.012	0.012	0.000	0.000	0.000	0.000
15	A	95	LEU	0	0.008	0.012	23.960	0.008	0.008	0.000	0.000	0.000	0.000
16	A	96	LEU	0	-0.021	-0.003	24.027	0.009	0.009	0.000	0.000	0.000	0.000
17	A	97	GLY	0	0.025	-0.004	26.407	0.008	0.008	0.000	0.000	0.000	0.000
18	A	98	ASP	-1	-0.927	-0.959	28.346	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	99	VAL	0	0.005	-0.018	29.318	0.005	0.005	0.000	0.000	0.000	0.000
20	A	100	SER	0	-0.042	-0.020	29.442	0.007	0.007	0.000	0.000	0.000	0.000
21	A	101	LEU	0	-0.039	-0.020	30.633	0.003	0.003	0.000	0.000	0.000	0.000
22	A	102	SER	0	0.020	0.035	32.335	0.005	0.005	0.000	0.000	0.000	0.000
23	A	103	GLN	0	0.000	-0.004	34.244	0.005	0.005	0.000	0.000	0.000	0.000
24	A	104	LEU	0	-0.064	-0.031	33.951	0.003	0.003	0.000	0.000	0.000	0.000
25	A	105	GLU	-1	-0.888	-0.942	36.358	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	106	SER	0	-0.003	0.012	38.184	0.003	0.003	0.000	0.000	0.000	0.000
27	A	107	ARG	1	0.927	0.955	38.562	0.028	0.028	0.000	0.000	0.000	0.000
28	A	108	LEU	0	-0.004	-0.008	40.387	0.002	0.002	0.000	0.000	0.000	0.000
29	A	109	ALA	0	0.052	0.038	42.494	0.002	0.002	0.000	0.000	0.000	0.000
30	A	110	VAL	0	-0.061	-0.029	44.222	0.001	0.001	0.000	0.000	0.000	0.000
31	A	111	TRP	0	-0.001	-0.009	45.356	0.001	0.001	0.000	0.000	0.000	0.000
32	A	112	GLN	0	0.026	0.016	46.760	0.002	0.002	0.000	0.000	0.000	0.000
33	A	113	ALA	0	0.038	0.020	48.467	0.001	0.001	0.000	0.000	0.000	0.000
34	A	114	MET	0	-0.029	-0.005	50.274	0.001	0.001	0.000	0.000	0.000	0.000
35	A	115	ILE	0	-0.031	-0.019	50.722	0.001	0.001	0.000	0.000	0.000	0.000
36	A	116	GLU	-1	-0.896	-0.964	52.038	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	117	SER	0	0.006	0.013	54.098	0.000	0.000	0.000	0.000	0.000	0.000
38	A	118	GLN	0	-0.030	-0.032	55.987	0.001	0.001	0.000	0.000	0.000	0.000
39	A	119	LYS	1	0.877	0.957	55.788	0.014	0.014	0.000	0.000	0.000	0.000
40	A	120	GLU	-1	-0.922	-0.960	57.227	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	121	MET	0	-0.122	-0.053	60.371	0.000	0.000	0.000	0.000	0.000	0.000
42	A	122	GLY	0	-0.004	0.007	62.167	0.001	0.001	0.000	0.000	0.000	0.000
43	A	123	ILE	0	-0.047	-0.016	60.072	0.001	0.001	0.000	0.000	0.000	0.000
44	A	124	GLN	0	0.001	-0.012	60.208	0.000	0.000	0.000	0.000	0.000	0.000
45	A	125	VAL	0	-0.072	-0.041	59.407	0.000	0.000	0.000	0.000	0.000	0.000
46	A	126	SER	0	0.071	0.062	53.590	0.000	0.000	0.000	0.000	0.000	0.000
47	A	127	LYS	1	0.962	0.947	56.106	0.007	0.007	0.000	0.000	0.000	0.000
48	A	128	GLU	-1	-0.954	-0.975	54.241	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	129	PHE	0	0.052	0.028	49.424	0.000	0.000	0.000	0.000	0.000	0.000
50	A	130	GLN	0	-0.012	-0.008	49.957	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	131	THR	0	-0.027	-0.010	49.292	0.000	0.000	0.000	0.000	0.000	0.000
52	A	132	ALA	0	0.003	0.007	47.361	0.000	0.000	0.000	0.000	0.000	0.000
53	A	133	LEU	0	-0.009	-0.002	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	134	GLY	0	0.009	0.008	44.940	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	135	GLU	-1	-0.936	-0.984	43.732	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	136	ALA	0	-0.022	-0.017	41.006	0.000	0.000	0.000	0.000	0.000	0.000
57	A	137	GLN	0	0.020	-0.008	39.852	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	138	GLU	-1	-0.879	-0.917	40.235	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	139	ALA	0	-0.074	-0.032	37.098	0.000	0.000	0.000	0.000	0.000	0.000
60	A	140	THR	0	-0.011	-0.036	35.383	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	141	ASP	-1	-0.797	-0.875	35.110	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	142	LEU	0	-0.117	-0.066	33.349	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	143	TYR	0	-0.077	-0.047	28.570	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	144	GLU	-1	-0.856	-0.927	30.394	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	145	ALA	0	-0.075	-0.037	29.909	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	146	SER	0	-0.015	-0.020	28.045	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	147	ILE	0	0.057	0.036	25.178	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	148	LYS	1	1.001	1.004	24.730	0.040	0.040	0.000	0.000	0.000	0.000
69	A	149	LYS	1	0.936	0.960	25.331	0.014	0.014	0.000	0.000	0.000	0.000
70	A	150	THR	0	-0.013	-0.008	21.133	0.001	0.001	0.000	0.000	0.000	0.000
71	A	151	ASP	-1	-0.939	-0.970	20.331	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	152	THR	0	-0.021	-0.006	20.582	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	153	ALA	0	-0.004	-0.005	19.990	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	154	LYS	1	0.999	1.007	15.075	0.195	0.195	0.000	0.000	0.000	0.000
75	A	155	SER	0	-0.013	0.005	15.631	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	156	VAL	0	-0.037	-0.023	16.757	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	157	TYR	0	0.016	-0.001	9.289	0.043	0.043	0.000	0.000	0.000	0.000
78	A	158	ASP	-1	-0.874	-0.959	11.933	-0.294	-0.294	0.000	0.000	0.000	0.000
79	A	159	ALA	0	-0.078	-0.041	12.192	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	160	ALA	0	0.035	0.017	13.008	0.005	0.005	0.000	0.000	0.000	0.000
81	A	161	THR	0	0.030	0.017	7.373	0.097	0.097	0.000	0.000	0.000	0.000
82	A	162	LYS	1	0.937	0.966	8.253	0.273	0.273	0.000	0.000	0.000	0.000
83	A	163	LYS	1	0.933	0.974	10.322	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	164	LEU	0	0.040	0.005	7.421	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	165	THR	0	0.028	0.018	6.209	0.063	0.063	0.000	0.000	0.000	0.000
86	A	166	GLN	0	-0.058	-0.015	8.176	0.000	0.000	0.000	0.000	0.000	0.000
87	A	167	ALA	0	-0.003	-0.005	11.558	0.012	0.012	0.000	0.000	0.000	0.000
88	A	168	GLN	0	0.010	0.008	4.270	-0.158	-0.099	0.000	-0.010	-0.048	0.000
89	A	169	ASN	0	0.018	0.000	8.079	0.056	0.056	0.000	0.000	0.000	0.000
90	A	170	LYS	1	0.849	0.913	9.924	0.094	0.094	0.000	0.000	0.000	0.000
91	A	171	LEU	0	0.044	0.038	12.431	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	172	GLN	0	-0.052	-0.017	8.844	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	173	SER	0	-0.019	-0.024	13.463	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	174	LEU	0	-0.087	-0.036	15.554	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	175	NME	0	0.028	0.030	17.602	0.011	0.011	0.000	0.000	0.000	0.000
96	A	181	ACE	0	0.001	-0.012	20.010	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	182	ALA	0	0.040	0.006	20.951	0.002	0.002	0.000	0.000	0.000	0.000
98	A	183	GLN	0	0.037	0.020	20.997	0.012	0.012	0.000	0.000	0.000	0.000
99	A	184	ALA	0	-0.025	-0.013	16.379	0.002	0.002	0.000	0.000	0.000	0.000
100	A	185	GLU	-1	-0.926	-0.968	15.991	0.231	0.231	0.000	0.000	0.000	0.000
101	A	186	ALA	0	0.090	0.058	16.590	0.024	0.024	0.000	0.000	0.000	0.000
102	A	187	ALA	0	-0.018	-0.009	16.148	0.010	0.010	0.000	0.000	0.000	0.000
103	A	188	VAL	0	-0.009	0.003	10.977	0.005	0.005	0.000	0.000	0.000	0.000
104	A	189	GLU	-1	-0.898	-0.944	12.712	0.265	0.265	0.000	0.000	0.000	0.000
105	A	190	GLN	0	-0.049	-0.030	15.172	0.001	0.001	0.000	0.000	0.000	0.000
106	A	191	ALA	0	-0.056	-0.025	12.239	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	192	GLY	0	0.025	0.011	11.120	0.001	0.001	0.000	0.000	0.000	0.000
108	A	193	LYS	1	0.933	0.955	12.115	-0.180	-0.180	0.000	0.000	0.000	0.000
109	A	194	GLU	-1	-0.870	-0.929	14.958	0.064	0.064	0.000	0.000	0.000	0.000
110	A	195	ALA	0	-0.053	-0.020	10.597	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	196	THR	0	-0.063	-0.041	11.948	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	197	GLU	-1	-0.893	-0.940	13.524	0.086	0.086	0.000	0.000	0.000	0.000
113	A	198	ALA	0	-0.012	-0.001	14.056	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	199	LYS	1	0.940	0.959	9.098	-0.247	-0.247	0.000	0.000	0.000	0.000
115	A	200	GLU	-1	-0.898	-0.917	14.655	0.091	0.091	0.000	0.000	0.000	0.000
116	A	201	ALA	0	-0.039	-0.026	17.885	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	202	LEU	0	-0.046	-0.026	14.387	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	203	ASP	-1	-0.920	-0.966	17.375	0.041	0.041	0.000	0.000	0.000	0.000
119	A	204	LYS	1	1.023	1.005	18.818	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	205	ALA	0	-0.043	-0.017	21.661	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	206	THR	0	-0.016	-0.007	19.657	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	207	ASP	-1	-0.868	-0.910	22.251	0.021	0.021	0.000	0.000	0.000	0.000
123	A	208	ALA	0	-0.075	-0.053	24.519	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	209	THR	0	-0.016	-0.007	24.660	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	210	VAL	0	-0.003	-0.012	24.359	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	211	LYS	1	0.905	0.960	27.111	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	212	ALA	0	0.034	0.022	30.058	0.000	0.000	0.000	0.000	0.000	0.000
128	A	213	GLY	0	0.066	0.029	30.284	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	214	THR	0	-0.087	-0.075	30.458	0.000	0.000	0.000	0.000	0.000	0.000
130	A	215	ASP	-1	-0.882	-0.947	32.855	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	216	ALA	0	0.029	0.023	34.665	0.000	0.000	0.000	0.000	0.000	0.000
132	A	217	LYS	1	0.894	0.951	32.022	0.022	0.022	0.000	0.000	0.000	0.000
133	A	218	ALA	0	0.034	0.024	36.554	0.000	0.000	0.000	0.000	0.000	0.000
134	A	219	LYS	1	0.826	0.905	39.170	0.008	0.008	0.000	0.000	0.000	0.000
135	A	220	ALA	0	0.032	0.023	39.663	0.000	0.000	0.000	0.000	0.000	0.000
136	A	221	GLU	-1	-0.990	-0.986	40.476	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	222	LYS	1	0.919	0.957	42.643	0.008	0.008	0.000	0.000	0.000	0.000
138	A	223	ALA	0	-0.036	-0.003	45.102	0.001	0.001	0.000	0.000	0.000	0.000
139	A	224	ASP	-1	-0.881	-0.926	46.986	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	225	ASN	0	-0.102	-0.073	49.052	0.001	0.001	0.000	0.000	0.000	0.000
141	A	226	ILE	0	0.021	0.019	51.977	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	227	NME	0	-0.006	0.003	55.404	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:ACE )