FMO DATABASE

FMODB ID: 85JGY

Calculation Name: 5T11-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T11

Chain ID: J

ChEMBL ID:

UniProt ID: B2T2U6

Base Structure: X-ray

Registration Date: 2023-06-21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1105002.613102
FMO2-HF: Nuclear repulsion	1054576.228805
FMO2-HF: Total energy	-50426.384296
FMO2-MP2: Total energy	-50575.243526

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(J:4:MET)

Summations of interaction energy for fragment #1(J:4:MET)

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.
-5.078	0.923	0.651	-2.711	-3.941	-0.005

Interaction energy analysis for fragmet #1(J:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.009

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	J	6	THR	0	-0.074	-0.035	3.023	-2.671	-0.103	0.159	-1.452	-1.275	-0.004
4	J	7	VAL	0	0.032	0.007	5.449	0.063	0.063	0.000	0.000	0.000	0.000
5	J	8	ARG	1	0.878	0.943	8.297	0.279	0.279	0.000	0.000	0.000	0.000
6	J	9	GLN	0	-0.013	-0.018	11.422	-0.025	-0.025	0.000	0.000	0.000	0.000
7	J	10	THR	0	0.002	0.010	14.612	0.006	0.006	0.000	0.000	0.000	0.000
8	J	11	SER	0	0.040	0.012	18.254	-0.011	-0.011	0.000	0.000	0.000	0.000
9	J	12	GLY	0	0.016	0.009	20.804	0.002	0.002	0.000	0.000	0.000	0.000
10	J	13	PRO	0	0.018	0.027	22.529	0.000	0.000	0.000	0.000	0.000	0.000
11	J	14	ALA	0	-0.023	-0.012	23.189	-0.011	-0.011	0.000	0.000	0.000	0.000
12	J	15	LEU	0	0.003	0.022	22.196	0.007	0.007	0.000	0.000	0.000	0.000
13	J	16	ALA	0	0.056	0.022	25.220	-0.003	-0.003	0.000	0.000	0.000	0.000
14	J	17	ARG	1	0.903	0.930	26.184	0.065	0.065	0.000	0.000	0.000	0.000
15	J	18	GLY	0	-0.008	-0.009	27.766	0.001	0.001	0.000	0.000	0.000	0.000
16	J	19	ASP	-1	-0.807	-0.884	27.230	-0.060	-0.060	0.000	0.000	0.000	0.000
17	J	20	LYS	1	0.850	0.926	27.505	0.039	0.039	0.000	0.000	0.000	0.000
18	J	21	VAL	0	0.008	0.006	23.354	0.000	0.000	0.000	0.000	0.000	0.000
19	J	22	ALA	0	-0.013	-0.009	26.718	0.002	0.002	0.000	0.000	0.000	0.000
20	J	23	VAL	0	0.005	0.001	22.161	-0.002	-0.002	0.000	0.000	0.000	0.000
21	J	24	VAL	0	-0.028	-0.032	24.699	0.007	0.007	0.000	0.000	0.000	0.000
22	J	25	SER	0	0.023	0.020	25.192	-0.001	-0.001	0.000	0.000	0.000	0.000
23	J	26	ILE	0	-0.043	-0.002	18.969	0.000	0.000	0.000	0.000	0.000	0.000
24	J	27	ALA	0	0.019	0.018	22.324	0.003	0.003	0.000	0.000	0.000	0.000
25	J	28	ASN	0	0.015	-0.008	20.320	-0.013	-0.013	0.000	0.000	0.000	0.000
26	J	29	TYR	0	-0.028	-0.013	19.105	0.009	0.009	0.000	0.000	0.000	0.000
27	J	30	THR	0	-0.048	-0.026	16.438	0.003	0.003	0.000	0.000	0.000	0.000
28	J	31	GLU	-1	-0.868	-0.935	19.071	-0.023	-0.023	0.000	0.000	0.000	0.000
29	J	32	THR	0	-0.060	-0.033	17.333	0.006	0.006	0.000	0.000	0.000	0.000
30	J	33	PRO	0	0.035	0.010	20.487	-0.003	-0.003	0.000	0.000	0.000	0.000
31	J	34	ASP	-1	-0.832	-0.910	22.321	-0.036	-0.036	0.000	0.000	0.000	0.000
32	J	35	ALA	0	0.012	0.026	18.286	-0.003	-0.003	0.000	0.000	0.000	0.000
33	J	36	GLY	0	0.042	0.028	19.153	-0.008	-0.008	0.000	0.000	0.000	0.000
34	J	37	HIS	0	0.004	-0.013	20.888	-0.006	-0.006	0.000	0.000	0.000	0.000
35	J	38	SER	0	-0.062	-0.028	18.860	0.001	0.001	0.000	0.000	0.000	0.000
36	J	39	ALA	0	0.012	0.002	16.956	-0.005	-0.005	0.000	0.000	0.000	0.000
37	J	40	GLU	-1	-0.836	-0.924	17.907	-0.066	-0.066	0.000	0.000	0.000	0.000
38	J	41	SER	0	-0.019	-0.019	20.910	-0.001	-0.001	0.000	0.000	0.000	0.000
39	J	42	ILE	0	-0.032	-0.018	14.424	-0.002	-0.002	0.000	0.000	0.000	0.000
40	J	43	ALA	0	0.020	0.023	17.163	-0.010	-0.010	0.000	0.000	0.000	0.000
41	J	44	ALA	0	0.028	0.008	18.072	-0.003	-0.003	0.000	0.000	0.000	0.000
42	J	45	ASN	0	0.006	-0.005	19.376	0.003	0.003	0.000	0.000	0.000	0.000
43	J	46	THR	0	-0.037	-0.020	14.604	-0.007	-0.007	0.000	0.000	0.000	0.000
44	J	47	LEU	0	0.004	0.004	17.471	-0.005	-0.005	0.000	0.000	0.000	0.000
45	J	48	ARG	1	0.836	0.907	20.225	0.065	0.065	0.000	0.000	0.000	0.000
46	J	49	ALA	0	-0.016	-0.007	18.204	0.003	0.003	0.000	0.000	0.000	0.000
47	J	50	GLY	0	-0.006	0.005	18.743	-0.004	-0.004	0.000	0.000	0.000	0.000
48	J	51	GLY	0	0.055	0.024	19.379	-0.001	-0.001	0.000	0.000	0.000	0.000
49	J	52	ILE	0	-0.010	0.004	22.588	0.009	0.009	0.000	0.000	0.000	0.000
50	J	53	ALA	0	-0.055	-0.031	24.984	0.001	0.001	0.000	0.000	0.000	0.000
51	J	54	ASP	-1	-0.823	-0.876	28.263	-0.045	-0.045	0.000	0.000	0.000	0.000
52	J	55	VAL	0	0.039	0.028	23.155	-0.003	-0.003	0.000	0.000	0.000	0.000
53	J	56	ARG	1	0.813	0.892	26.566	0.047	0.047	0.000	0.000	0.000	0.000
54	J	57	ILE	0	0.044	0.018	24.144	-0.004	-0.004	0.000	0.000	0.000	0.000
55	J	58	ALA	0	-0.002	0.000	27.325	0.003	0.003	0.000	0.000	0.000	0.000
56	J	59	PRO	0	-0.021	0.001	29.603	0.000	0.000	0.000	0.000	0.000	0.000
57	J	60	ALA	0	0.007	0.007	29.915	0.000	0.000	0.000	0.000	0.000	0.000
58	J	78	LYS	1	1.051	1.024	33.085	0.031	0.031	0.000	0.000	0.000	0.000
59	J	79	ALA	0	0.028	-0.001	31.307	0.000	0.000	0.000	0.000	0.000	0.000
60	J	80	MET	0	0.031	0.012	30.172	-0.001	-0.001	0.000	0.000	0.000	0.000
61	J	81	GLU	-1	-0.847	-0.897	33.568	-0.027	-0.027	0.000	0.000	0.000	0.000
62	J	82	TRP	0	0.035	0.026	29.708	0.000	0.000	0.000	0.000	0.000	0.000
63	J	83	ALA	0	0.050	0.034	31.364	0.000	0.000	0.000	0.000	0.000	0.000
64	J	84	ARG	1	0.900	0.928	33.008	0.029	0.029	0.000	0.000	0.000	0.000
65	J	85	SER	0	-0.049	-0.028	36.266	0.000	0.000	0.000	0.000	0.000	0.000
66	J	86	GLN	0	-0.038	-0.013	32.771	0.000	0.000	0.000	0.000	0.000	0.000
67	J	87	ASN	0	-0.077	-0.040	34.571	-0.001	-0.001	0.000	0.000	0.000	0.000
68	J	88	ALA	0	-0.025	-0.013	29.995	-0.002	-0.002	0.000	0.000	0.000	0.000
69	J	89	ARG	1	0.888	0.940	29.412	0.060	0.060	0.000	0.000	0.000	0.000
70	J	90	TYR	0	-0.042	-0.044	25.640	-0.001	-0.001	0.000	0.000	0.000	0.000
71	J	91	VAL	0	0.010	0.003	26.071	0.001	0.001	0.000	0.000	0.000	0.000
72	J	92	LEU	0	-0.047	-0.012	18.830	-0.005	-0.005	0.000	0.000	0.000	0.000
73	J	93	SER	0	0.020	-0.014	22.305	0.006	0.006	0.000	0.000	0.000	0.000
74	J	94	GLY	0	0.031	0.010	19.289	-0.013	-0.013	0.000	0.000	0.000	0.000
75	J	95	ALA	0	-0.035	-0.004	18.449	0.013	0.013	0.000	0.000	0.000	0.000
76	J	96	VAL	0	0.001	0.008	15.718	-0.019	-0.019	0.000	0.000	0.000	0.000
77	J	97	GLU	-1	-0.812	-0.895	14.386	-0.095	-0.095	0.000	0.000	0.000	0.000
78	J	98	GLU	-1	-0.910	-0.974	10.327	-0.145	-0.145	0.000	0.000	0.000	0.000
79	J	99	TRP	0	0.034	0.003	13.501	-0.022	-0.022	0.000	0.000	0.000	0.000
80	J	100	ARG	1	0.877	0.949	12.783	0.080	0.080	0.000	0.000	0.000	0.000
81	J	101	TYR	0	0.050	0.035	12.212	-0.013	-0.013	0.000	0.000	0.000	0.000
82	J	102	LYS	1	0.831	0.907	7.796	0.294	0.294	0.000	0.000	0.000	0.000
83	J	103	THR	0	0.003	-0.002	12.671	0.016	0.016	0.000	0.000	0.000	0.000
84	J	104	GLY	0	0.034	0.017	15.164	-0.004	-0.004	0.000	0.000	0.000	0.000
85	J	105	VAL	0	-0.002	-0.009	16.886	-0.003	-0.003	0.000	0.000	0.000	0.000
86	J	106	ASP	-1	-0.923	-0.963	14.235	0.024	0.024	0.000	0.000	0.000	0.000
87	J	107	GLY	0	0.000	0.006	12.408	-0.012	-0.012	0.000	0.000	0.000	0.000
88	J	108	GLU	-1	-0.810	-0.891	6.787	-0.410	-0.410	0.000	0.000	0.000	0.000
89	J	109	PRO	0	-0.065	-0.019	8.907	-0.036	-0.036	0.000	0.000	0.000	0.000
90	J	110	VAL	0	-0.015	-0.008	6.523	-0.095	-0.095	0.000	0.000	0.000	0.000
91	J	111	VAL	0	-0.012	-0.011	8.456	0.100	0.100	0.000	0.000	0.000	0.000
92	J	112	GLY	0	-0.012	-0.014	9.222	-0.109	-0.109	0.000	0.000	0.000	0.000
93	J	113	VAL	0	0.010	0.005	11.300	0.030	0.030	0.000	0.000	0.000	0.000
94	J	114	THR	0	-0.026	-0.030	13.225	-0.028	-0.028	0.000	0.000	0.000	0.000
95	J	115	PHE	0	0.017	-0.014	14.152	0.003	0.003	0.000	0.000	0.000	0.000
96	J	116	GLU	-1	-0.927	-0.969	17.650	-0.068	-0.068	0.000	0.000	0.000	0.000
97	J	117	LEU	0	-0.009	-0.002	20.797	0.002	0.002	0.000	0.000	0.000	0.000
98	J	118	ILE	0	0.008	0.002	22.960	0.003	0.003	0.000	0.000	0.000	0.000
99	J	119	ASP	-1	-0.794	-0.870	26.715	-0.053	-0.053	0.000	0.000	0.000	0.000
100	J	120	VAL	0	-0.010	-0.014	29.355	0.004	0.004	0.000	0.000	0.000	0.000
101	J	121	SER	0	-0.086	-0.057	32.089	0.004	0.004	0.000	0.000	0.000	0.000
102	J	122	ASN	0	-0.042	-0.035	31.993	0.002	0.002	0.000	0.000	0.000	0.000
103	J	123	GLY	0	-0.023	-0.007	31.534	0.002	0.002	0.000	0.000	0.000	0.000
104	J	124	ALA	0	0.018	0.019	29.677	0.000	0.000	0.000	0.000	0.000	0.000
105	J	125	VAL	0	-0.003	-0.001	23.123	-0.003	-0.003	0.000	0.000	0.000	0.000
106	J	126	VAL	0	-0.042	-0.026	24.909	0.002	0.002	0.000	0.000	0.000	0.000
107	J	127	TRP	0	-0.004	-0.018	15.168	-0.002	-0.002	0.000	0.000	0.000	0.000
108	J	128	SER	0	-0.007	0.006	18.899	0.009	0.009	0.000	0.000	0.000	0.000
109	J	129	ALA	0	-0.007	-0.003	13.413	-0.016	-0.016	0.000	0.000	0.000	0.000
110	J	130	THR	0	0.006	0.002	11.928	0.037	0.037	0.000	0.000	0.000	0.000
111	J	131	GLY	0	-0.024	-0.015	9.087	-0.062	-0.062	0.000	0.000	0.000	0.000
112	J	132	THR	0	0.019	0.015	7.027	0.092	0.092	0.000	0.000	0.000	0.000
113	J	133	ARG	1	0.830	0.914	3.444	-1.339	-0.271	0.184	-0.264	-0.989	0.001
114	J	134	THR	0	0.016	0.025	2.593	-1.110	0.224	0.265	-0.604	-0.994	0.001
115	J	135	GLY	0	-0.006	-0.002	3.395	0.237	1.268	0.043	-0.391	-0.683	-0.003
116	J	136	TRP	0	-0.031	-0.027	5.488	-0.378	-0.378	0.000	0.000	0.000	0.000
117	J	137	SER	0	0.093	0.050	7.953	-0.013	-0.013	0.000	0.000	0.000	0.000
118	J	138	ARG	1	0.944	0.982	11.330	-0.210	-0.210	0.000	0.000	0.000	0.000
119	J	139	SER	0	-0.052	-0.035	9.381	0.057	0.057	0.000	0.000	0.000	0.000
120	J	140	GLY	0	0.099	0.046	11.762	-0.034	-0.034	0.000	0.000	0.000	0.000
121	J	141	LEU	0	0.028	0.002	11.786	0.024	0.024	0.000	0.000	0.000	0.000
122	J	142	SER	0	0.038	0.024	12.322	-0.004	-0.004	0.000	0.000	0.000	0.000
123	J	143	SER	0	0.021	0.021	10.907	-0.021	-0.021	0.000	0.000	0.000	0.000
124	J	144	VAL	0	0.005	0.013	6.929	0.001	0.001	0.000	0.000	0.000	0.000
125	J	145	ALA	0	0.046	0.029	8.334	-0.061	-0.061	0.000	0.000	0.000	0.000
126	J	146	THR	0	-0.010	-0.021	11.076	-0.043	-0.043	0.000	0.000	0.000	0.000
127	J	147	SER	0	-0.041	-0.039	6.719	-0.043	-0.043	0.000	0.000	0.000	0.000
128	J	148	LEU	0	-0.078	-0.020	6.107	-0.169	-0.169	0.000	0.000	0.000	0.000
129	J	149	ILE	0	0.047	0.013	7.928	-0.064	-0.064	0.000	0.000	0.000	0.000
130	J	150	ALA	0	0.018	0.012	10.280	-0.007	-0.007	0.000	0.000	0.000	0.000
131	J	151	LYS	1	0.958	0.982	5.751	0.693	0.693	0.000	0.000	0.000	0.000
132	J	152	VAL	0	0.001	0.001	9.080	0.005	0.005	0.000	0.000	0.000	0.000
133	J	153	LEU	0	0.045	0.020	11.066	0.028	0.028	0.000	0.000	0.000	0.000
134	J	154	SER	0	-0.022	-0.005	11.704	0.020	0.020	0.000	0.000	0.000	0.000
135	J	155	PRO	0	-0.039	-0.018	13.494	0.023	0.023	0.000	0.000	0.000	0.000
136	J	156	LEU	0	-0.009	-0.007	16.693	0.022	0.022	0.000	0.000	0.000	0.000
137	J	157	GLN	0	-0.012	0.001	15.509	-0.009	-0.009	0.000	0.000	0.000	0.000
138	J	158	ALA	0	-0.053	-0.004	19.505	0.004	0.004	0.000	0.000	0.000	0.000
139	J	159	ARG	1	0.805	0.894	20.140	0.122	0.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:4:MET)