FMO DATABASE

FMODB ID: ZYQVN

Calculation Name: 4QTK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTK

Chain ID: A

ChEMBL ID:

UniProt ID: Q5AP80

Base Structure: X-ray

Registration Date: 2023-06-20

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1399561.815143
FMO2-HF: Nuclear repulsion	1342550.61759
FMO2-HF: Total energy	-57011.197553
FMO2-MP2: Total energy	-57180.719217

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-3.783	1.284	1.772	-2.289	-4.551	-0.007

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.027

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	8	PRO	0	-0.062	-0.020	3.897	0.926	2.495	-0.015	-0.780	-0.774	0.000
4	A	9	THR	0	-0.021	-0.027	6.471	0.056	0.056	0.000	0.000	0.000	0.000
5	A	10	TYR	0	-0.017	-0.046	8.581	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.029	-0.026	11.013	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.068	0.039	13.452	0.017	0.017	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.013	-0.027	16.463	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.017	0.001	15.421	0.014	0.014	0.000	0.000	0.000	0.000
10	A	15	HIS	0	0.033	0.037	19.243	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	16	ASN	0	0.000	-0.007	22.897	0.007	0.007	0.000	0.000	0.000	0.000
12	A	17	THR	0	0.063	0.012	22.247	0.002	0.002	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.937	0.984	22.476	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.749	-0.843	20.266	0.029	0.029	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.027	0.007	17.840	0.010	0.010	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.012	-0.005	17.848	0.027	0.027	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.013	0.023	19.857	0.014	0.014	0.000	0.000	0.000	0.000
18	A	23	VAL	0	0.041	0.016	13.184	0.015	0.015	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.038	-0.024	15.026	0.049	0.049	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.005	-0.016	16.684	0.018	0.018	0.000	0.000	0.000	0.000
21	A	26	GLN	0	0.072	0.027	16.081	0.012	0.012	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.023	-0.003	11.805	0.030	0.030	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.065	-0.027	14.423	0.034	0.034	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.826	-0.900	17.379	0.182	0.182	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.789	0.886	13.925	-0.335	-0.335	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.031	-0.009	14.931	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.048	-0.025	11.915	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.840	-0.918	7.452	0.909	0.909	0.000	0.000	0.000	0.000
29	A	34	PRO	0	-0.040	0.000	8.194	0.100	0.100	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.017	-0.011	3.294	-0.254	0.294	0.063	-0.214	-0.398	0.001
31	A	36	SER	0	0.017	-0.003	5.125	-0.641	-0.641	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.800	0.853	2.289	-3.135	-2.084	1.582	-0.593	-2.041	-0.003
33	A	38	ARG	1	0.897	0.943	4.783	-0.272	-0.178	-0.001	-0.002	-0.090	0.000
34	A	39	PRO	0	-0.011	0.015	4.829	0.088	0.088	0.000	0.000	0.000	0.000
35	A	40	HIS	0	0.065	0.016	5.916	0.104	0.104	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.775	-0.892	8.071	-0.274	-0.274	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.907	0.953	5.595	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.762	-0.844	3.200	-1.117	0.222	0.113	-0.570	-0.882	-0.005
39	A	44	ARG	1	0.779	0.877	6.659	0.035	0.035	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.052	0.034	8.753	0.004	0.004	0.000	0.000	0.000	0.000
41	A	46	VAL	0	0.009	0.009	6.433	0.069	0.069	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.047	-0.010	3.264	-0.380	0.005	0.031	-0.119	-0.297	0.000
43	A	48	ILE	0	-0.069	-0.037	7.786	0.197	0.197	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.031	0.018	10.648	0.076	0.076	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.055	-0.066	13.009	0.028	0.028	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.038	0.000	14.791	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.054	-0.012	9.175	0.049	0.049	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.021	-0.014	10.376	0.032	0.032	0.000	0.000	0.000	0.000
49	A	54	PHE	0	0.023	0.004	4.307	0.008	0.089	-0.001	-0.011	-0.069	0.000
50	A	55	VAL	0	0.021	0.010	8.390	-0.132	-0.132	0.000	0.000	0.000	0.000
51	A	56	PHE	0	0.005	0.008	8.538	0.208	0.208	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.064	0.029	10.391	-0.119	-0.119	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.837	-0.869	12.981	0.212	0.212	0.000	0.000	0.000	0.000
54	A	59	GLN	0	0.017	-0.008	14.872	0.035	0.035	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.012	0.001	12.729	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.001	-0.006	9.041	0.067	0.067	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.021	0.024	10.563	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.070	-0.034	7.479	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.868	0.920	12.087	-0.178	-0.178	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.956	0.977	14.378	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	66	TRP	0	0.077	0.045	5.143	0.076	0.076	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.047	-0.042	10.455	0.018	0.018	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.720	-0.815	10.134	-0.182	-0.182	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.010	0.005	11.991	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	70	ILE	0	0.002	0.017	14.586	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	71	SER	0	0.002	0.008	17.144	0.022	0.022	0.000	0.000	0.000	0.000
67	A	72	TRP	0	0.019	-0.032	15.194	0.001	0.001	0.000	0.000	0.000	0.000
68	A	73	SER	0	0.006	0.011	21.168	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.012	-0.007	23.157	0.003	0.003	0.000	0.000	0.000	0.000
70	A	75	SER	0	0.012	0.025	22.474	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.873	0.931	24.108	0.012	0.012	0.000	0.000	0.000	0.000
72	A	77	ILE	0	0.060	0.030	24.718	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	GLN	0	0.032	0.016	24.227	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.031	0.014	25.318	0.004	0.004	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.903	0.940	23.969	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.034	-0.009	18.827	0.009	0.009	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.013	0.002	20.373	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.013	-0.017	20.037	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	TYR	0	0.000	-0.014	18.463	0.006	0.006	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.023	0.020	20.495	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.851	-0.915	19.447	-0.143	-0.143	0.000	0.000	0.000	0.000
82	A	203	GLY	0	0.051	0.032	22.557	0.003	0.003	0.000	0.000	0.000	0.000
83	A	204	LEU	0	-0.099	-0.060	14.807	0.003	0.003	0.000	0.000	0.000	0.000
84	A	205	VAL	0	-0.027	-0.018	18.855	0.018	0.018	0.000	0.000	0.000	0.000
85	A	206	LYS	1	0.803	0.914	14.234	0.069	0.069	0.000	0.000	0.000	0.000
86	A	207	LYS	1	0.810	0.904	16.256	0.019	0.019	0.000	0.000	0.000	0.000
87	A	208	THR	0	-0.013	-0.005	15.167	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	209	ILE	0	0.030	0.022	16.658	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	210	THR	0	-0.050	-0.037	16.823	0.023	0.023	0.000	0.000	0.000	0.000
90	A	211	LEU	0	0.014	0.035	18.716	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	212	THR	0	-0.053	-0.048	19.660	0.015	0.015	0.000	0.000	0.000	0.000
92	A	213	THR	0	0.065	0.047	20.576	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	214	THR	0	0.003	-0.022	22.668	0.004	0.004	0.000	0.000	0.000	0.000
94	A	215	THR	0	0.014	0.011	25.761	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	216	LYS	1	0.924	0.945	25.556	-0.098	-0.098	0.000	0.000	0.000	0.000
96	A	217	GLU	-1	-0.908	-0.945	25.745	0.114	0.114	0.000	0.000	0.000	0.000
97	A	218	LEU	0	-0.009	0.003	22.455	0.005	0.005	0.000	0.000	0.000	0.000
98	A	219	HIS	0	-0.003	-0.004	19.406	0.037	0.037	0.000	0.000	0.000	0.000
99	A	220	MET	0	-0.014	0.018	14.127	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	221	GLU	-1	-0.827	-0.874	18.168	0.168	0.168	0.000	0.000	0.000	0.000
101	A	222	GLY	0	0.035	0.000	18.822	0.024	0.024	0.000	0.000	0.000	0.000
102	A	223	LYS	1	0.857	0.885	21.511	-0.148	-0.148	0.000	0.000	0.000	0.000
103	A	224	ALA	0	-0.073	-0.026	24.337	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	225	GLU	-1	-0.832	-0.907	21.489	0.181	0.181	0.000	0.000	0.000	0.000
105	A	226	LYS	1	0.957	0.977	22.428	-0.120	-0.120	0.000	0.000	0.000	0.000
106	A	227	GLN	0	0.030	0.014	17.886	0.009	0.009	0.000	0.000	0.000	0.000
107	A	228	THR	0	-0.029	-0.006	17.878	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	229	ILE	0	0.023	0.022	13.710	0.032	0.032	0.000	0.000	0.000	0.000
109	A	230	HIS	1	0.809	0.871	13.030	-0.243	-0.243	0.000	0.000	0.000	0.000
110	A	231	LEU	0	0.056	0.030	12.523	0.062	0.062	0.000	0.000	0.000	0.000
111	A	232	ILE	0	-0.072	-0.038	9.382	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	233	SER	0	0.007	0.002	11.635	0.017	0.017	0.000	0.000	0.000	0.000
113	A	234	TYR	0	0.015	-0.027	9.984	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	235	TYR	0	0.013	0.013	14.660	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	236	SER	0	0.050	0.013	17.747	0.007	0.007	0.000	0.000	0.000	0.000
116	A	237	LYS	1	0.862	0.891	21.077	0.063	0.063	0.000	0.000	0.000	0.000
117	A	238	GLN	0	0.082	0.039	23.247	0.009	0.009	0.000	0.000	0.000	0.000
118	A	239	ASP	-1	-0.765	-0.806	20.138	-0.169	-0.169	0.000	0.000	0.000	0.000
119	A	240	ILE	0	-0.024	-0.002	20.867	0.004	0.004	0.000	0.000	0.000	0.000
120	A	241	ASP	-1	-0.862	-0.911	24.158	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	242	SER	0	-0.039	-0.041	25.095	0.002	0.002	0.000	0.000	0.000	0.000
122	A	243	GLY	0	0.013	0.013	25.422	0.000	0.000	0.000	0.000	0.000	0.000
123	A	244	LYS	1	0.863	0.935	17.717	0.206	0.206	0.000	0.000	0.000	0.000
124	A	245	LEU	0	-0.075	-0.013	16.947	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	246	GLN	0	0.018	0.004	20.436	0.019	0.019	0.000	0.000	0.000	0.000
126	A	247	ARG	1	0.761	0.855	20.306	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	248	PRO	0	0.080	0.055	18.144	0.000	0.000	0.000	0.000	0.000	0.000
128	A	249	SER	0	-0.065	-0.062	20.402	0.000	0.000	0.000	0.000	0.000	0.000
129	A	250	GLU	-1	-0.833	-0.913	23.653	0.010	0.010	0.000	0.000	0.000	0.000
130	A	251	SER	0	0.026	0.014	21.549	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	252	ASP	-1	-0.762	-0.850	18.081	0.025	0.025	0.000	0.000	0.000	0.000
132	A	253	LEU	0	-0.011	-0.016	16.846	0.012	0.012	0.000	0.000	0.000	0.000
133	A	254	LYS	1	0.792	0.910	21.033	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	255	HIS	0	-0.016	-0.015	21.084	0.009	0.009	0.000	0.000	0.000	0.000
135	A	256	VAL	0	-0.023	0.012	20.333	0.003	0.003	0.000	0.000	0.000	0.000
136	A	257	GLN	0	-0.018	-0.019	23.707	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	258	ILE	0	-0.053	-0.025	22.637	0.009	0.009	0.000	0.000	0.000	0.000
138	A	259	SER	0	0.070	0.042	24.449	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	260	PRO	0	0.035	-0.002	26.371	0.002	0.002	0.000	0.000	0.000	0.000
140	A	261	ALA	0	0.035	0.035	26.586	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	262	LEU	0	0.011	-0.003	20.883	0.002	0.002	0.000	0.000	0.000	0.000
142	A	263	TRP	0	-0.045	-0.027	24.625	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	264	THR	0	-0.029	-0.016	27.307	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	265	MET	0	-0.105	-0.027	24.379	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	266	VAL	0	0.008	0.005	24.980	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)