FMO DATABASE

FMODB ID: Q1Z6Y

Calculation Name: 3K63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K63

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PRA0

Base Structure: X-ray

Registration Date: 2023-06-19

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1025559.907835
FMO2-HF: Nuclear repulsion	977268.640634
FMO2-HF: Total energy	-48291.267202
FMO2-MP2: Total energy	-48434.416351

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:132:MET)

Summations of interaction energy for fragment #1(A:132: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.
-17.04	-14.692	16.714	-6.447	-12.617	0.007

Interaction energy analysis for fragmet #1(A:132:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.036

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	134	ASP	-1	-0.905	-0.962	2.500	-4.058	-0.094	1.927	-2.653	-3.238	-0.017
4	A	135	PHE	0	0.052	0.029	3.688	-0.125	0.158	0.000	-0.032	-0.251	0.000
5	A	136	LYS	1	0.972	0.965	5.319	0.006	0.048	-0.001	-0.001	-0.041	0.000
6	A	137	LYS	1	0.924	0.972	7.476	1.729	1.729	0.000	0.000	0.000	0.000
7	A	138	ILE	0	0.049	0.039	5.388	0.298	0.298	0.000	0.000	0.000	0.000
8	A	139	VAL	0	0.012	0.000	8.879	0.237	0.237	0.000	0.000	0.000	0.000
9	A	140	ASN	0	-0.058	-0.024	10.907	0.229	0.229	0.000	0.000	0.000	0.000
10	A	141	ASN	0	-0.003	0.005	11.960	0.245	0.245	0.000	0.000	0.000	0.000
11	A	142	ILE	0	-0.034	0.002	11.429	0.059	0.059	0.000	0.000	0.000	0.000
12	A	143	ARG	1	0.870	0.931	14.565	0.702	0.702	0.000	0.000	0.000	0.000
13	A	144	LEU	0	0.018	0.016	17.871	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	145	LYS	1	0.882	0.951	20.348	0.300	0.300	0.000	0.000	0.000	0.000
15	A	146	ASP	-1	-0.782	-0.868	16.493	-0.802	-0.802	0.000	0.000	0.000	0.000
16	A	147	THR	0	-0.067	-0.046	12.661	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	148	PHE	0	-0.053	-0.034	14.739	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	149	ASP	-1	-0.747	-0.829	17.229	-0.355	-0.355	0.000	0.000	0.000	0.000
19	A	150	PHE	0	0.007	-0.008	20.162	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	151	LYS	1	0.851	0.926	22.812	0.168	0.168	0.000	0.000	0.000	0.000
21	A	152	LEU	0	-0.007	0.001	25.958	0.005	0.005	0.000	0.000	0.000	0.000
22	A	153	ALA	0	0.000	-0.001	28.321	0.004	0.004	0.000	0.000	0.000	0.000
23	A	154	ALA	0	-0.013	0.007	29.975	0.008	0.008	0.000	0.000	0.000	0.000
24	A	155	PHE	0	-0.019	-0.020	31.723	0.005	0.005	0.000	0.000	0.000	0.000
25	A	156	PRO	0	0.002	0.003	30.148	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	157	ASN	0	-0.047	-0.032	30.762	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	158	GLN	0	0.010	0.007	32.156	0.008	0.008	0.000	0.000	0.000	0.000
28	A	159	ASN	0	-0.015	-0.004	30.345	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	160	TYR	0	0.002	-0.054	23.617	0.016	0.016	0.000	0.000	0.000	0.000
30	A	161	ASP	-1	-0.808	-0.896	30.518	-0.171	-0.171	0.000	0.000	0.000	0.000
31	A	162	GLN	0	-0.056	-0.034	33.653	0.016	0.016	0.000	0.000	0.000	0.000
32	A	163	LEU	0	-0.072	-0.024	31.215	0.012	0.012	0.000	0.000	0.000	0.000
33	A	164	LEU	0	-0.009	-0.009	33.810	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	165	PRO	0	0.018	0.000	32.398	0.000	0.000	0.000	0.000	0.000	0.000
35	A	166	SER	0	-0.004	-0.021	33.323	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	167	GLN	0	0.004	0.024	35.279	0.002	0.002	0.000	0.000	0.000	0.000
37	A	168	ILE	0	0.045	0.024	28.807	0.004	0.004	0.000	0.000	0.000	0.000
38	A	169	TYR	0	-0.022	-0.016	31.333	0.005	0.005	0.000	0.000	0.000	0.000
39	A	170	LYS	1	0.802	0.875	32.328	0.089	0.089	0.000	0.000	0.000	0.000
40	A	171	ASN	0	-0.017	-0.022	33.315	0.013	0.013	0.000	0.000	0.000	0.000
41	A	172	TYR	0	-0.003	0.001	27.274	0.000	0.000	0.000	0.000	0.000	0.000
42	A	173	TYR	0	-0.005	0.006	28.617	0.000	0.000	0.000	0.000	0.000	0.000
43	A	174	GLN	0	-0.003	0.002	30.596	0.005	0.005	0.000	0.000	0.000	0.000
44	A	175	GLY	0	0.009	0.013	27.056	0.007	0.007	0.000	0.000	0.000	0.000
45	A	176	ILE	0	-0.043	-0.031	23.007	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	177	GLU	-1	-0.798	-0.855	22.273	-0.171	-0.171	0.000	0.000	0.000	0.000
47	A	178	ILE	0	-0.014	-0.021	16.990	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	179	GLN	0	-0.021	-0.023	18.604	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	180	GLN	0	-0.009	-0.030	9.938	0.108	0.108	0.000	0.000	0.000	0.000
50	A	181	HIS	0	-0.023	-0.024	14.010	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	182	LYS	1	0.814	0.911	11.038	0.923	0.923	0.000	0.000	0.000	0.000
52	A	183	TYR	0	0.005	-0.012	6.920	0.334	0.334	0.000	0.000	0.000	0.000
53	A	184	GLN	0	0.007	0.015	7.366	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	185	ASN	0	-0.028	-0.016	4.858	0.702	0.702	0.000	0.000	0.000	0.000
55	A	186	GLU	-1	-0.843	-0.926	2.394	-4.712	-3.023	1.142	-0.693	-2.139	-0.005
56	A	187	LEU	0	-0.001	-0.002	3.876	0.299	0.393	0.000	0.027	-0.121	0.000
57	A	188	ASP	-1	-0.873	-0.890	7.434	-0.209	-0.209	0.000	0.000	0.000	0.000
58	A	189	ILE	0	0.035	0.019	10.701	0.020	0.020	0.000	0.000	0.000	0.000
59	A	190	LYS	1	0.852	0.903	13.979	0.365	0.365	0.000	0.000	0.000	0.000
60	A	191	ILE	0	0.007	0.016	17.335	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	192	ILE	0	-0.036	-0.012	19.539	0.021	0.021	0.000	0.000	0.000	0.000
62	A	193	ASN	0	-0.001	-0.013	22.202	0.017	0.017	0.000	0.000	0.000	0.000
63	A	194	PHE	0	0.027	0.023	24.621	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	195	LEU	0	-0.004	-0.008	27.153	0.018	0.018	0.000	0.000	0.000	0.000
65	A	196	TYR	0	0.039	0.020	29.461	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	197	PRO	0	-0.027	-0.007	30.121	0.003	0.003	0.000	0.000	0.000	0.000
67	A	198	ASP	-1	-0.779	-0.862	31.179	-0.139	-0.139	0.000	0.000	0.000	0.000
68	A	199	GLY	0	-0.027	-0.007	33.446	0.009	0.009	0.000	0.000	0.000	0.000
69	A	200	ASP	-1	-0.826	-0.913	34.886	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	201	PHE	0	0.019	-0.004	36.573	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	202	GLY	0	0.030	0.001	37.620	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	203	SER	0	-0.073	-0.074	36.348	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	204	ALA	0	-0.009	-0.002	33.568	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	205	ASN	0	0.025	-0.005	35.056	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	206	LYS	1	0.906	0.970	37.443	0.099	0.099	0.000	0.000	0.000	0.000
76	A	207	ASN	0	-0.009	-0.008	34.060	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	208	GLY	0	0.031	0.058	33.813	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	209	THR	0	-0.085	-0.070	29.120	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	210	LEU	0	-0.039	-0.013	27.847	0.016	0.016	0.000	0.000	0.000	0.000
80	A	211	LYS	1	0.804	0.894	25.756	0.161	0.161	0.000	0.000	0.000	0.000
81	A	212	LEU	0	-0.002	0.004	21.593	0.017	0.017	0.000	0.000	0.000	0.000
82	A	213	SER	0	0.001	0.004	22.027	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	214	LEU	0	0.002	-0.007	16.594	0.000	0.000	0.000	0.000	0.000	0.000
84	A	215	MET	0	0.015	0.017	15.209	0.033	0.033	0.000	0.000	0.000	0.000
85	A	216	LEU	0	-0.037	-0.025	11.552	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	217	THR	0	0.019	0.006	9.192	0.112	0.112	0.000	0.000	0.000	0.000
87	A	218	ASP	-1	-0.812	-0.914	4.364	-0.854	-0.748	-0.001	-0.012	-0.093	0.000
88	A	219	LYS	1	0.847	0.891	4.700	1.041	1.151	-0.001	-0.006	-0.102	0.000
89	A	220	LYS	1	0.849	0.928	2.133	-13.688	-17.801	13.624	-3.112	-6.399	0.030
90	A	221	ASN	0	-0.083	-0.067	3.452	0.528	0.701	0.024	0.035	-0.233	-0.001
91	A	222	ASN	0	-0.029	-0.006	7.110	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	223	GLN	0	0.010	0.018	8.849	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	224	VAL	0	-0.003	-0.005	10.096	-0.149	-0.149	0.000	0.000	0.000	0.000
94	A	225	TYR	0	-0.040	-0.013	9.154	0.055	0.055	0.000	0.000	0.000	0.000
95	A	226	TYR	0	0.043	0.009	14.253	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	227	LYS	1	0.902	0.955	15.101	0.460	0.460	0.000	0.000	0.000	0.000
97	A	228	LEU	0	0.039	0.029	18.106	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	229	LEU	0	-0.044	-0.033	18.231	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	230	GLU	-1	-0.836	-0.913	21.385	-0.192	-0.192	0.000	0.000	0.000	0.000
100	A	231	VAL	0	-0.034	-0.014	22.366	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	232	SER	0	0.062	0.027	25.503	0.017	0.017	0.000	0.000	0.000	0.000
102	A	233	GLY	0	-0.005	0.000	27.976	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	234	PHE	0	-0.066	-0.028	26.404	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	235	LYS	1	0.956	0.994	31.880	0.120	0.120	0.000	0.000	0.000	0.000
105	A	236	SER	0	0.022	-0.009	35.665	0.000	0.000	0.000	0.000	0.000	0.000
106	A	237	ASN	0	-0.043	-0.038	38.000	0.008	0.008	0.000	0.000	0.000	0.000
107	A	238	PRO	0	0.038	0.018	41.565	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	239	TYR	0	0.013	0.003	43.577	0.002	0.002	0.000	0.000	0.000	0.000
109	A	240	GLY	0	-0.013	-0.003	40.855	0.002	0.002	0.000	0.000	0.000	0.000
110	A	241	VAL	0	-0.019	-0.003	41.523	0.000	0.000	0.000	0.000	0.000	0.000
111	A	242	ASP	-1	-0.790	-0.871	40.654	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	243	GLU	-1	-0.783	-0.870	39.331	-0.091	-0.091	0.000	0.000	0.000	0.000
113	A	244	ASN	0	-0.088	-0.051	42.127	0.006	0.006	0.000	0.000	0.000	0.000
114	A	245	GLY	0	0.009	0.018	45.083	0.004	0.004	0.000	0.000	0.000	0.000
115	A	246	THR	0	-0.010	-0.018	44.205	0.004	0.004	0.000	0.000	0.000	0.000
116	A	247	ILE	0	0.028	-0.002	44.915	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	248	PRO	0	-0.052	-0.018	42.568	0.003	0.003	0.000	0.000	0.000	0.000
118	A	249	GLY	0	-0.004	0.005	44.893	0.000	0.000	0.000	0.000	0.000	0.000
119	A	250	LEU	0	-0.033	-0.002	47.349	0.003	0.003	0.000	0.000	0.000	0.000
120	A	251	GLU	-1	-0.994	-0.992	49.554	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:132:MET)