FMO DATABASE

FMODB ID: KG2L3

Calculation Name: 5T3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T3W

Chain ID: A

ChEMBL ID:

UniProt ID: P27588

Base Structure: X-ray

Registration Date: 2023-09-22

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1146649.130978
FMO2-HF: Nuclear repulsion	1092619.731635
FMO2-HF: Total energy	-54029.399343
FMO2-MP2: Total energy	-54186.515438

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:121:VAL)

Summations of interaction energy for fragment #1(A:121:VAL)

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.
-0.138	1.666	-0.017	-0.779	-1.008	0.003

Interaction energy analysis for fragmet #1(A:121:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.019

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	123	LEU	0	-0.058	-0.020	3.635	0.132	1.936	-0.017	-0.779	-1.008	0.003
4	A	124	PRO	0	-0.014	0.000	5.869	0.288	0.288	0.000	0.000	0.000	0.000
5	A	125	PRO	0	0.007	-0.002	9.062	0.081	0.081	0.000	0.000	0.000	0.000
6	A	126	PRO	0	0.008	-0.001	12.526	0.047	0.047	0.000	0.000	0.000	0.000
7	A	127	PRO	0	0.006	-0.006	14.436	0.004	0.004	0.000	0.000	0.000	0.000
8	A	128	LEU	0	-0.005	0.003	16.791	0.021	0.021	0.000	0.000	0.000	0.000
9	A	129	TYR	0	-0.016	-0.008	19.578	0.029	0.029	0.000	0.000	0.000	0.000
10	A	130	ALA	0	0.005	0.009	23.114	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	147	ASP	-1	-0.950	-0.979	32.775	0.068	0.068	0.000	0.000	0.000	0.000
12	A	148	VAL	0	0.027	0.013	26.906	0.007	0.007	0.000	0.000	0.000	0.000
13	A	149	LEU	0	0.005	0.008	26.366	0.002	0.002	0.000	0.000	0.000	0.000
14	A	150	THR	0	-0.001	0.003	24.645	0.021	0.021	0.000	0.000	0.000	0.000
15	A	151	LEU	0	0.006	-0.008	20.092	0.005	0.005	0.000	0.000	0.000	0.000
16	A	152	GLU	-1	-0.842	-0.909	23.834	0.095	0.095	0.000	0.000	0.000	0.000
17	A	153	ASN	0	0.036	-0.003	27.139	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	154	LEU	0	-0.048	-0.025	23.870	0.001	0.001	0.000	0.000	0.000	0.000
19	A	155	GLY	0	0.056	0.025	27.190	0.002	0.002	0.000	0.000	0.000	0.000
20	A	156	HIS	0	-0.016	-0.014	28.308	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	157	ILE	0	-0.028	-0.025	29.803	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	158	LEU	0	-0.016	0.006	26.847	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	159	SER	0	0.017	0.017	31.386	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	160	TYR	0	-0.037	-0.025	33.698	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	161	LEU	0	0.004	-0.009	33.271	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	162	HIS	0	0.012	0.036	34.294	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	163	ARG	1	0.865	0.934	35.817	-0.101	-0.101	0.000	0.000	0.000	0.000
28	A	164	SER	0	-0.035	-0.009	39.155	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	165	GLU	-1	-0.838	-0.907	40.361	0.078	0.078	0.000	0.000	0.000	0.000
30	A	166	ILE	0	0.004	-0.011	36.849	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	167	GLY	0	0.002	0.004	40.902	0.001	0.001	0.000	0.000	0.000	0.000
32	A	168	LYS	1	0.758	0.863	43.577	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	169	LEU	0	0.007	0.013	39.976	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	170	ASP	-1	-0.791	-0.842	42.886	0.082	0.082	0.000	0.000	0.000	0.000
35	A	171	GLU	-1	-0.783	-0.885	41.728	0.093	0.093	0.000	0.000	0.000	0.000
36	A	172	THR	0	-0.001	-0.023	39.503	0.005	0.005	0.000	0.000	0.000	0.000
37	A	173	SER	0	-0.025	-0.048	38.224	0.007	0.007	0.000	0.000	0.000	0.000
38	A	174	LEU	0	-0.029	0.000	37.796	0.007	0.007	0.000	0.000	0.000	0.000
39	A	175	ARG	1	0.832	0.905	30.356	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	176	ALA	0	0.013	0.004	33.868	0.011	0.011	0.000	0.000	0.000	0.000
41	A	177	ALA	0	0.072	0.029	32.823	0.010	0.010	0.000	0.000	0.000	0.000
42	A	178	LEU	0	0.014	0.029	31.578	0.010	0.010	0.000	0.000	0.000	0.000
43	A	179	SER	0	-0.024	-0.010	29.109	0.012	0.012	0.000	0.000	0.000	0.000
44	A	180	LEU	0	-0.033	-0.018	27.941	0.016	0.016	0.000	0.000	0.000	0.000
45	A	181	THR	0	0.022	-0.008	27.790	0.014	0.014	0.000	0.000	0.000	0.000
46	A	182	CYS	0	-0.033	-0.017	26.274	0.016	0.016	0.000	0.000	0.000	0.000
47	A	183	ALA	0	-0.054	-0.023	23.704	0.028	0.028	0.000	0.000	0.000	0.000
48	A	184	GLY	0	0.036	0.008	22.938	0.025	0.025	0.000	0.000	0.000	0.000
49	A	185	ILE	0	0.034	0.002	23.582	0.018	0.018	0.000	0.000	0.000	0.000
50	A	186	ARG	1	0.789	0.894	19.940	-0.244	-0.244	0.000	0.000	0.000	0.000
51	A	187	LYS	1	0.873	0.953	18.888	-0.276	-0.276	0.000	0.000	0.000	0.000
52	A	188	THR	0	0.020	0.035	18.968	0.015	0.015	0.000	0.000	0.000	0.000
53	A	189	ASN	0	0.006	0.002	16.647	0.024	0.024	0.000	0.000	0.000	0.000
54	A	190	ARG	1	0.979	0.982	13.864	-0.745	-0.745	0.000	0.000	0.000	0.000
55	A	191	SER	0	-0.025	-0.010	18.136	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	192	LEU	0	0.039	0.020	19.827	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	193	ILE	0	0.012	0.017	21.057	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	194	ASN	0	-0.029	-0.012	23.725	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	195	THR	0	0.087	0.043	25.852	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	196	MET	0	-0.014	-0.004	24.874	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	197	THR	0	-0.011	-0.012	28.158	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	198	GLU	-1	-0.964	-0.972	30.100	0.154	0.154	0.000	0.000	0.000	0.000
63	A	199	LEU	0	0.006	0.008	31.425	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	200	HIS	0	0.019	0.021	32.129	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	201	MET	0	-0.039	-0.002	33.995	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	202	ASN	0	-0.001	-0.008	35.761	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	203	HIS	1	0.797	0.888	36.860	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	204	GLU	-1	-0.876	-0.930	37.558	0.112	0.112	0.000	0.000	0.000	0.000
69	A	205	ASN	0	-0.078	-0.027	40.109	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	206	LEU	0	-0.001	0.011	37.486	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	207	PRO	0	0.039	0.017	40.778	0.001	0.001	0.000	0.000	0.000	0.000
72	A	208	GLN	0	0.062	0.013	36.407	0.010	0.010	0.000	0.000	0.000	0.000
73	A	209	ASP	-1	-0.898	-0.929	37.874	0.120	0.120	0.000	0.000	0.000	0.000
74	A	210	GLN	0	-0.038	-0.042	37.871	0.008	0.008	0.000	0.000	0.000	0.000
75	A	211	ASN	0	0.017	0.005	32.434	0.013	0.013	0.000	0.000	0.000	0.000
76	A	212	GLY	0	-0.003	0.002	31.861	0.011	0.011	0.000	0.000	0.000	0.000
77	A	213	VAL	0	0.070	0.038	31.585	0.013	0.013	0.000	0.000	0.000	0.000
78	A	214	ILE	0	0.057	0.035	31.352	0.010	0.010	0.000	0.000	0.000	0.000
79	A	215	LYS	1	0.944	0.962	26.019	-0.246	-0.246	0.000	0.000	0.000	0.000
80	A	216	GLN	0	-0.035	-0.016	27.442	0.015	0.015	0.000	0.000	0.000	0.000
81	A	217	THR	0	-0.039	-0.011	27.815	0.010	0.010	0.000	0.000	0.000	0.000
82	A	218	TYR	0	0.009	-0.024	25.986	0.013	0.013	0.000	0.000	0.000	0.000
83	A	219	THR	0	-0.061	-0.046	23.092	0.020	0.020	0.000	0.000	0.000	0.000
84	A	220	GLY	0	-0.012	0.000	23.152	0.027	0.027	0.000	0.000	0.000	0.000
85	A	221	ILE	0	0.009	-0.008	24.339	0.008	0.008	0.000	0.000	0.000	0.000
86	A	222	HIS	0	-0.036	-0.020	17.132	0.030	0.030	0.000	0.000	0.000	0.000
87	A	223	LEU	0	-0.067	-0.050	17.815	0.042	0.042	0.000	0.000	0.000	0.000
88	A	224	ASP	-1	-0.804	-0.885	19.949	0.263	0.263	0.000	0.000	0.000	0.000
89	A	225	LYS	1	0.930	0.962	15.730	-0.489	-0.489	0.000	0.000	0.000	0.000
90	A	226	GLY	0	0.007	-0.005	20.925	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	227	GLY	0	0.015	0.014	23.401	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	228	GLN	0	-0.018	-0.003	24.164	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	229	PHE	0	0.000	-0.001	26.074	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	230	GLU	-1	-0.756	-0.882	27.119	0.183	0.183	0.000	0.000	0.000	0.000
95	A	231	ALA	0	-0.026	-0.011	28.901	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	232	ALA	0	-0.002	-0.009	30.799	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	233	LEU	0	0.002	0.006	31.241	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	234	TRP	0	-0.013	-0.018	33.381	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	235	GLN	0	-0.059	-0.029	35.420	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	236	GLY	0	-0.009	0.003	36.297	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	237	TRP	0	-0.021	-0.013	34.870	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	238	ASP	-1	-0.772	-0.842	38.577	0.102	0.102	0.000	0.000	0.000	0.000
103	A	239	LYS	1	0.892	0.899	40.405	-0.087	-0.087	0.000	0.000	0.000	0.000
104	A	240	ARG	1	0.946	0.988	41.301	-0.084	-0.084	0.000	0.000	0.000	0.000
105	A	241	SER	0	0.017	-0.029	39.096	0.002	0.002	0.000	0.000	0.000	0.000
106	A	242	ILE	0	-0.026	-0.002	35.690	0.007	0.007	0.000	0.000	0.000	0.000
107	A	243	SER	0	-0.058	-0.023	37.022	0.003	0.003	0.000	0.000	0.000	0.000
108	A	244	LEU	0	0.003	-0.001	38.695	0.001	0.001	0.000	0.000	0.000	0.000
109	A	245	PHE	0	0.009	0.004	29.949	0.003	0.003	0.000	0.000	0.000	0.000
110	A	246	VAL	0	0.016	-0.007	33.157	0.007	0.007	0.000	0.000	0.000	0.000
111	A	247	GLN	0	0.061	0.033	34.273	0.001	0.001	0.000	0.000	0.000	0.000
112	A	248	ALA	0	0.003	0.015	35.423	0.001	0.001	0.000	0.000	0.000	0.000
113	A	249	ALA	0	0.021	0.002	30.165	0.005	0.005	0.000	0.000	0.000	0.000
114	A	250	LEU	0	-0.018	-0.010	30.834	0.008	0.008	0.000	0.000	0.000	0.000
115	A	251	TYR	0	-0.019	-0.015	32.472	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	252	VAL	0	-0.028	-0.007	28.822	0.001	0.001	0.000	0.000	0.000	0.000
117	A	253	MET	0	-0.043	-0.024	26.778	0.013	0.013	0.000	0.000	0.000	0.000
118	A	254	ASN	0	-0.072	-0.027	28.576	0.005	0.005	0.000	0.000	0.000	0.000
119	A	255	ASN	0	-0.077	-0.050	30.580	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	256	ILE	0	-0.035	0.005	25.607	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	257	PRO	0	0.014	0.010	23.823	0.003	0.003	0.000	0.000	0.000	0.000
122	A	258	CYS	0	0.012	-0.008	20.883	0.009	0.009	0.000	0.000	0.000	0.000
123	A	259	GLU	-1	-0.865	-0.931	15.943	0.556	0.556	0.000	0.000	0.000	0.000
124	A	260	SER	0	-0.042	-0.032	17.871	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	261	SER	0	0.025	0.019	15.665	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	262	ILE	0	0.093	0.028	18.301	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	263	SER	0	0.007	0.003	16.089	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	264	VAL	0	0.018	0.019	16.380	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	265	GLN	0	-0.004	0.001	19.059	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	266	ALA	0	0.047	0.026	22.140	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	267	SER	0	-0.066	-0.057	19.763	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	268	TYR	0	-0.056	-0.022	22.087	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	269	ASP	-1	-0.855	-0.938	24.474	0.108	0.108	0.000	0.000	0.000	0.000
134	A	270	HIS	0	-0.098	-0.037	24.965	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	271	PHE	0	-0.052	-0.034	22.749	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	272	ILE	0	-0.035	0.010	28.076	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	273	LEU	0	-0.053	-0.017	30.312	-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:121:VAL)