FMO DATABASE

FMODB ID: MNQ6Z

Calculation Name: 4KT3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KT3

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KC91

Base Structure: X-ray

Registration Date: 2023-09-23

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1321341.642496
FMO2-HF: Nuclear repulsion	1265156.802535
FMO2-HF: Total energy	-56184.839961
FMO2-MP2: Total energy	-56347.338461

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:29:ALA)

Summations of interaction energy for fragment #1(A:29:ALA)

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.
-2.654	0.196	0.108	-1.272	-1.685	0.002

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.033

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	31	LEU	0	-0.004	0.005	3.418	-2.444	-0.569	-0.005	-0.915	-0.955	0.002
4	A	177	CYS	0	-0.012	0.010	3.805	-0.623	0.308	0.114	-0.335	-0.709	0.000
5	A	33	ASN	0	0.045	0.016	4.599	-0.113	-0.069	-0.001	-0.022	-0.021	0.000
6	A	34	ASN	0	-0.035	0.003	7.348	0.197	0.197	0.000	0.000	0.000	0.000
7	A	35	ILE	0	0.125	0.048	9.439	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	36	SER	0	0.047	0.045	11.449	0.014	0.014	0.000	0.000	0.000	0.000
9	A	37	ALA	0	-0.015	-0.014	11.210	0.011	0.011	0.000	0.000	0.000	0.000
10	A	38	VAL	0	0.019	0.008	7.806	0.003	0.003	0.000	0.000	0.000	0.000
11	A	39	THR	0	-0.017	-0.011	10.889	0.020	0.020	0.000	0.000	0.000	0.000
12	A	40	PHE	0	-0.012	0.002	14.338	0.016	0.016	0.000	0.000	0.000	0.000
13	A	41	VAL	0	0.016	-0.001	11.586	0.021	0.021	0.000	0.000	0.000	0.000
14	A	42	SER	0	-0.034	-0.043	12.228	0.000	0.000	0.000	0.000	0.000	0.000
15	A	43	LYS	1	0.897	0.963	14.745	0.143	0.143	0.000	0.000	0.000	0.000
16	A	44	TYR	0	0.040	0.013	17.784	0.016	0.016	0.000	0.000	0.000	0.000
17	A	45	LYS	1	0.873	0.946	12.245	0.431	0.431	0.000	0.000	0.000	0.000
18	A	46	ALA	0	0.022	0.011	17.505	0.015	0.015	0.000	0.000	0.000	0.000
19	A	47	VAL	0	-0.004	-0.008	20.307	0.014	0.014	0.000	0.000	0.000	0.000
20	A	48	CYS	0	-0.056	-0.018	19.716	0.015	0.015	0.000	0.000	0.000	0.000
21	A	49	GLN	0	-0.016	-0.017	19.606	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	50	PRO	0	0.050	0.027	21.882	0.010	0.010	0.000	0.000	0.000	0.000
23	A	51	ILE	0	-0.011	-0.007	25.041	0.008	0.008	0.000	0.000	0.000	0.000
24	A	52	ALA	0	-0.001	-0.005	21.959	0.008	0.008	0.000	0.000	0.000	0.000
25	A	53	ASP	-1	-0.820	-0.894	23.897	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	54	GLN	0	-0.029	-0.001	25.773	0.008	0.008	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.046	-0.010	26.288	0.007	0.007	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.844	-0.917	26.533	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	57	LEU	0	-0.040	-0.020	22.326	0.009	0.009	0.000	0.000	0.000	0.000
30	A	58	PRO	0	-0.025	-0.001	17.973	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	59	VAL	0	0.043	0.021	16.369	0.008	0.008	0.000	0.000	0.000	0.000
32	A	60	GLU	-1	-0.762	-0.882	14.095	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	61	ASN	0	-0.011	-0.015	15.916	0.016	0.016	0.000	0.000	0.000	0.000
34	A	62	LEU	0	0.002	0.016	18.849	0.007	0.007	0.000	0.000	0.000	0.000
35	A	63	LEU	0	0.013	-0.006	15.160	0.001	0.001	0.000	0.000	0.000	0.000
36	A	64	GLY	0	0.013	-0.001	16.063	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	65	LEU	0	-0.003	0.008	16.873	0.012	0.012	0.000	0.000	0.000	0.000
38	A	66	ALA	0	0.040	0.031	19.718	0.002	0.002	0.000	0.000	0.000	0.000
39	A	67	ALA	0	-0.055	-0.003	15.736	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	68	GLN	0	-0.014	-0.017	17.791	0.015	0.015	0.000	0.000	0.000	0.000
41	A	69	GLU	-1	-0.832	-0.889	19.694	0.017	0.017	0.000	0.000	0.000	0.000
42	A	70	SER	0	-0.040	-0.036	20.534	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	71	GLN	0	-0.043	-0.022	19.475	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	72	TYR	0	-0.035	-0.016	12.422	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	73	GLY	0	0.013	0.001	17.575	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	74	THR	0	-0.058	-0.031	19.346	0.004	0.004	0.000	0.000	0.000	0.000
47	A	75	GLY	0	0.078	0.043	22.138	0.006	0.006	0.000	0.000	0.000	0.000
48	A	76	ARG	1	0.766	0.852	24.778	0.015	0.015	0.000	0.000	0.000	0.000
49	A	77	ILE	0	0.025	0.011	28.287	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.015	0.012	24.389	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	79	ARG	1	0.797	0.889	24.336	0.043	0.043	0.000	0.000	0.000	0.000
52	A	80	GLU	-1	-0.783	-0.880	27.101	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	81	LEU	0	-0.031	-0.012	30.296	0.002	0.002	0.000	0.000	0.000	0.000
54	A	82	ASN	0	-0.028	-0.015	28.184	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	83	ASN	0	-0.013	-0.010	28.489	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	84	TYR	0	-0.009	-0.019	22.377	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	85	PHE	0	0.021	0.008	22.983	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	86	SER	0	0.001	0.000	26.177	0.003	0.003	0.000	0.000	0.000	0.000
59	A	87	MET	0	-0.022	0.013	28.717	0.005	0.005	0.000	0.000	0.000	0.000
60	A	88	HIS	0	0.084	0.026	31.544	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.046	-0.007	34.803	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	90	PRO	0	-0.052	-0.030	37.856	0.002	0.002	0.000	0.000	0.000	0.000
63	A	91	ALA	0	0.046	0.016	34.890	0.002	0.002	0.000	0.000	0.000	0.000
64	A	92	PRO	0	0.033	0.014	35.486	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	93	LEU	0	-0.012	-0.008	33.822	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	94	GLN	0	0.022	0.029	35.970	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	95	ILE	0	-0.007	-0.006	35.979	0.001	0.001	0.000	0.000	0.000	0.000
68	A	96	GLY	0	0.003	0.000	38.398	0.000	0.000	0.000	0.000	0.000	0.000
69	A	97	ALA	0	-0.025	-0.018	37.589	0.000	0.000	0.000	0.000	0.000	0.000
70	A	98	GLU	-1	-0.806	-0.881	35.875	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	99	ALA	0	0.049	0.032	37.151	0.001	0.001	0.000	0.000	0.000	0.000
72	A	100	PRO	0	-0.022	0.002	33.247	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	101	LEU	0	0.001	-0.025	31.341	0.002	0.002	0.000	0.000	0.000	0.000
74	A	102	GLY	0	0.059	0.047	35.511	0.002	0.002	0.000	0.000	0.000	0.000
75	A	103	ASN	0	0.013	0.001	37.165	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	104	ALA	0	-0.006	-0.016	39.361	0.002	0.002	0.000	0.000	0.000	0.000
77	A	105	SER	0	-0.035	-0.002	40.490	0.000	0.000	0.000	0.000	0.000	0.000
78	A	106	ILE	0	-0.008	0.002	36.328	0.000	0.000	0.000	0.000	0.000	0.000
79	A	107	LYS	1	0.936	0.960	37.767	0.005	0.005	0.000	0.000	0.000	0.000
80	A	108	VAL	0	0.018	0.020	32.274	0.001	0.001	0.000	0.000	0.000	0.000
81	A	109	ALA	0	0.020	0.009	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	110	LYS	1	0.854	0.936	33.592	0.023	0.023	0.000	0.000	0.000	0.000
83	A	111	PHE	0	0.007	-0.006	31.100	0.001	0.001	0.000	0.000	0.000	0.000
84	A	112	ASP	-1	-0.739	-0.856	33.063	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	113	SER	0	-0.040	-0.017	28.747	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	114	PHE	0	0.049	0.018	21.107	0.004	0.004	0.000	0.000	0.000	0.000
87	A	115	GLN	0	0.057	0.025	25.913	0.006	0.006	0.000	0.000	0.000	0.000
88	A	116	LYS	1	0.876	0.937	27.556	0.044	0.044	0.000	0.000	0.000	0.000
89	A	117	SER	0	-0.007	0.002	27.186	0.005	0.005	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.013	0.002	25.376	0.006	0.006	0.000	0.000	0.000	0.000
91	A	119	GLN	0	-0.001	-0.014	27.254	0.006	0.006	0.000	0.000	0.000	0.000
92	A	120	SER	0	-0.013	-0.015	30.524	0.005	0.005	0.000	0.000	0.000	0.000
93	A	121	PHE	0	0.043	0.018	25.902	0.004	0.004	0.000	0.000	0.000	0.000
94	A	122	ALA	0	0.011	-0.006	28.911	0.005	0.005	0.000	0.000	0.000	0.000
95	A	123	SER	0	-0.051	-0.035	30.379	0.003	0.003	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.054	-0.024	32.953	0.002	0.002	0.000	0.000	0.000	0.000
97	A	125	PHE	0	0.024	-0.003	30.319	0.003	0.003	0.000	0.000	0.000	0.000
98	A	126	GLY	0	0.026	0.014	29.520	0.003	0.003	0.000	0.000	0.000	0.000
99	A	127	THR	0	-0.013	-0.022	30.593	0.001	0.001	0.000	0.000	0.000	0.000
100	A	128	ALA	0	-0.013	0.004	32.400	0.002	0.002	0.000	0.000	0.000	0.000
101	A	129	VAL	0	-0.030	-0.020	26.964	0.005	0.005	0.000	0.000	0.000	0.000
102	A	130	ARG	1	0.898	0.945	27.315	0.015	0.015	0.000	0.000	0.000	0.000
103	A	131	GLY	0	0.053	0.035	27.352	0.004	0.004	0.000	0.000	0.000	0.000
104	A	132	GLN	0	-0.080	-0.013	25.938	0.010	0.010	0.000	0.000	0.000	0.000
105	A	133	ARG	1	0.894	0.912	21.266	0.028	0.028	0.000	0.000	0.000	0.000
106	A	134	ASP	-1	-0.779	-0.882	20.506	0.091	0.091	0.000	0.000	0.000	0.000
107	A	135	PRO	0	-0.005	-0.005	16.548	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	136	MET	0	-0.037	-0.001	19.586	0.005	0.005	0.000	0.000	0.000	0.000
109	A	137	ALA	0	0.007	0.003	21.916	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	138	PHE	0	0.009	0.002	21.319	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	139	ALA	0	0.004	0.009	21.813	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.008	-0.019	23.890	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	141	ALA	0	-0.039	-0.008	27.062	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	142	LEU	0	-0.008	-0.003	24.447	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	143	VAL	0	-0.013	0.014	27.620	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.883	0.929	29.742	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	145	SER	0	-0.072	-0.040	30.643	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	146	GLY	0	0.024	0.013	33.042	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	147	TYR	0	-0.063	-0.046	26.308	0.000	0.000	0.000	0.000	0.000	0.000
120	A	148	ASN	0	-0.019	-0.029	27.868	0.005	0.005	0.000	0.000	0.000	0.000
121	A	149	THR	0	0.050	0.030	30.415	0.001	0.001	0.000	0.000	0.000	0.000
122	A	150	GLY	0	-0.018	0.000	28.531	0.002	0.002	0.000	0.000	0.000	0.000
123	A	151	ASN	0	-0.058	-0.031	29.261	0.012	0.012	0.000	0.000	0.000	0.000
124	A	152	ALA	0	0.044	0.028	32.142	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	153	LYS	1	0.962	0.970	25.154	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	154	THR	0	0.001	-0.008	29.030	0.008	0.008	0.000	0.000	0.000	0.000
127	A	155	GLY	0	0.050	0.025	28.399	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	156	GLY	0	-0.010	0.000	24.102	0.006	0.006	0.000	0.000	0.000	0.000
129	A	157	ARG	1	0.828	0.883	18.499	-0.249	-0.249	0.000	0.000	0.000	0.000
130	A	158	ASP	-1	-0.802	-0.860	19.663	0.223	0.223	0.000	0.000	0.000	0.000
131	A	159	GLY	0	0.016	0.003	22.923	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	160	PHE	0	-0.020	-0.022	23.048	0.014	0.014	0.000	0.000	0.000	0.000
133	A	161	ALA	0	0.038	0.010	22.403	0.002	0.002	0.000	0.000	0.000	0.000
134	A	162	ARG	1	0.854	0.890	15.870	-0.231	-0.231	0.000	0.000	0.000	0.000
135	A	163	TYR	0	0.015	0.005	18.248	0.021	0.021	0.000	0.000	0.000	0.000
136	A	164	LEU	0	0.027	0.016	17.418	0.008	0.008	0.000	0.000	0.000	0.000
137	A	165	ALA	0	0.019	0.004	17.296	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.784	-0.863	13.831	0.313	0.313	0.000	0.000	0.000	0.000
139	A	167	ILE	0	-0.032	-0.004	12.625	0.022	0.022	0.000	0.000	0.000	0.000
140	A	168	ILE	0	-0.020	0.000	13.180	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	169	ILE	0	-0.023	-0.004	9.824	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.022	-0.018	8.581	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	171	VAL	0	-0.028	-0.015	8.750	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	172	ARG	1	0.901	0.909	10.346	-0.119	-0.119	0.000	0.000	0.000	0.000
145	A	173	GLY	0	-0.007	0.006	6.243	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	174	ARG	1	0.848	0.892	6.705	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	175	MET	0	-0.036	0.000	8.192	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	176	ALA	0	0.024	0.034	7.084	0.051	0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ALA)