FMO DATABASE

FMODB ID: L7Z79

Calculation Name: 4QQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QQB

Chain ID: A

ChEMBL ID:

UniProt ID: P19339

Base Structure: X-ray

Registration Date: 2023-09-26

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1640015.028774
FMO2-HF: Nuclear repulsion	1573307.921629
FMO2-HF: Total energy	-66707.107146
FMO2-MP2: Total energy	-66902.949407

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:123:SER)

Summations of interaction energy for fragment #1(A:123:SER)

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.
-22.438	-18.86	10.832	-7.411	-6.999	-0.07

Interaction energy analysis for fragmet #1(A:123:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / 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	125	THR	0	0.019	-0.009	3.882	-0.603	1.324	-0.022	-1.127	-0.779	0.002
4	A	126	ASN	0	0.000	0.008	6.931	0.186	0.186	0.000	0.000	0.000	0.000
5	A	127	LEU	0	-0.015	0.003	7.413	0.719	0.719	0.000	0.000	0.000	0.000
6	A	128	ILE	0	-0.023	-0.008	10.116	-0.186	-0.186	0.000	0.000	0.000	0.000
7	A	129	VAL	0	-0.004	-0.003	12.689	0.036	0.036	0.000	0.000	0.000	0.000
8	A	130	ASN	0	-0.039	-0.040	14.206	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	131	TYR	0	-0.002	-0.009	18.069	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	132	LEU	0	0.067	0.038	19.776	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	133	PRO	0	-0.025	-0.001	23.150	0.011	0.011	0.000	0.000	0.000	0.000
12	A	134	GLN	0	0.006	-0.030	26.621	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	135	ASP	-1	-0.802	-0.876	28.896	0.098	0.098	0.000	0.000	0.000	0.000
14	A	136	MET	0	-0.030	0.013	22.863	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	137	THR	0	0.035	0.012	26.546	0.005	0.005	0.000	0.000	0.000	0.000
16	A	138	ASP	-1	-0.754	-0.887	22.918	0.116	0.116	0.000	0.000	0.000	0.000
17	A	139	ARG	1	0.973	0.986	22.738	0.027	0.027	0.000	0.000	0.000	0.000
18	A	140	GLU	-1	-0.780	-0.859	24.363	0.041	0.041	0.000	0.000	0.000	0.000
19	A	141	LEU	0	0.015	0.000	17.741	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	142	TYR	0	0.031	0.002	18.827	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	143	ALA	0	-0.016	-0.011	19.646	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	144	LEU	0	-0.017	-0.006	19.219	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	145	PHE	0	0.032	0.004	13.619	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	146	ARG	1	0.888	0.951	16.146	0.243	0.243	0.000	0.000	0.000	0.000
25	A	147	ALA	0	-0.007	-0.004	18.338	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	148	ILE	0	-0.041	0.005	12.413	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	149	GLY	0	0.074	0.027	14.088	-0.080	-0.080	0.000	0.000	0.000	0.000
28	A	150	PRO	0	-0.001	0.008	14.426	0.102	0.102	0.000	0.000	0.000	0.000
29	A	151	ILE	0	-0.039	0.001	14.081	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	152	ASN	0	-0.011	-0.013	12.637	0.030	0.030	0.000	0.000	0.000	0.000
31	A	153	THR	0	-0.014	-0.013	15.219	0.081	0.081	0.000	0.000	0.000	0.000
32	A	154	CYS	0	0.012	0.001	15.759	0.011	0.011	0.000	0.000	0.000	0.000
33	A	155	ARG	1	0.925	0.979	18.043	-0.225	-0.225	0.000	0.000	0.000	0.000
34	A	156	ILE	0	-0.028	-0.011	19.272	0.055	0.055	0.000	0.000	0.000	0.000
35	A	157	MET	0	-0.053	-0.015	19.099	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	158	ARG	1	0.836	0.910	22.402	-0.138	-0.138	0.000	0.000	0.000	0.000
37	A	159	ASP	-1	-0.795	-0.861	26.227	0.167	0.167	0.000	0.000	0.000	0.000
38	A	160	TYR	0	-0.015	-0.008	29.143	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	161	LYS	1	0.886	0.927	30.459	-0.171	-0.171	0.000	0.000	0.000	0.000
40	A	162	THR	0	-0.025	-0.032	32.763	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	163	GLY	0	0.013	0.022	30.550	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	164	TYR	0	0.020	0.010	29.850	0.001	0.001	0.000	0.000	0.000	0.000
43	A	165	SER	0	0.009	0.010	25.008	0.024	0.024	0.000	0.000	0.000	0.000
44	A	166	PHE	0	0.024	0.004	23.472	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	167	GLY	0	0.010	0.006	23.514	0.025	0.025	0.000	0.000	0.000	0.000
46	A	168	TYR	0	-0.040	-0.029	17.798	0.025	0.025	0.000	0.000	0.000	0.000
47	A	169	ALA	0	0.010	0.003	17.787	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	170	PHE	0	-0.005	0.002	12.809	0.099	0.099	0.000	0.000	0.000	0.000
49	A	171	VAL	0	0.001	-0.007	13.164	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	172	ASP	-1	-0.805	-0.862	10.586	-0.242	-0.242	0.000	0.000	0.000	0.000
51	A	173	PHE	0	0.005	-0.013	9.333	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	174	THR	0	-0.016	-0.026	10.584	-0.151	-0.151	0.000	0.000	0.000	0.000
53	A	175	SER	0	-0.003	-0.025	9.336	-0.239	-0.239	0.000	0.000	0.000	0.000
54	A	176	GLU	-1	-0.812	-0.920	1.916	-22.452	-22.241	10.522	-5.750	-4.983	-0.073
55	A	177	MET	0	0.002	0.002	5.626	0.117	0.117	0.000	0.000	0.000	0.000
56	A	178	ASP	-1	-0.852	-0.897	8.011	-0.709	-0.709	0.000	0.000	0.000	0.000
57	A	179	SER	0	-0.012	-0.002	5.377	0.447	0.447	0.000	0.000	0.000	0.000
58	A	180	GLN	0	0.019	0.005	4.795	1.206	1.276	-0.001	-0.003	-0.066	0.000
59	A	181	ARG	1	0.800	0.880	6.591	1.054	1.054	0.000	0.000	0.000	0.000
60	A	182	ALA	0	0.039	0.017	10.134	0.145	0.145	0.000	0.000	0.000	0.000
61	A	183	ILE	0	-0.026	-0.008	6.661	0.114	0.114	0.000	0.000	0.000	0.000
62	A	184	LYS	1	0.904	0.948	10.424	0.717	0.717	0.000	0.000	0.000	0.000
63	A	185	VAL	0	-0.012	0.005	12.199	0.002	0.002	0.000	0.000	0.000	0.000
64	A	186	LEU	0	0.015	-0.001	14.413	0.024	0.024	0.000	0.000	0.000	0.000
65	A	187	ASN	0	-0.015	0.003	13.504	0.121	0.121	0.000	0.000	0.000	0.000
66	A	188	GLY	0	0.018	0.011	15.584	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	189	ILE	0	-0.029	0.002	18.982	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	190	THR	0	-0.022	-0.024	21.241	0.030	0.030	0.000	0.000	0.000	0.000
69	A	191	VAL	0	0.004	0.000	22.857	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	192	ARG	1	0.745	0.804	25.659	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	193	ASN	0	-0.014	-0.003	29.191	0.021	0.021	0.000	0.000	0.000	0.000
72	A	194	LYS	1	0.891	0.957	24.734	-0.204	-0.204	0.000	0.000	0.000	0.000
73	A	195	ARG	1	0.949	0.969	22.306	-0.208	-0.208	0.000	0.000	0.000	0.000
74	A	196	LEU	0	0.017	0.022	18.509	0.035	0.035	0.000	0.000	0.000	0.000
75	A	197	LYS	1	0.924	0.974	14.098	-0.809	-0.809	0.000	0.000	0.000	0.000
76	A	198	VAL	0	-0.007	0.000	11.346	0.037	0.037	0.000	0.000	0.000	0.000
77	A	199	SER	0	-0.008	-0.008	9.807	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	200	TYR	0	0.070	0.027	2.731	-0.202	1.168	0.333	-0.531	-1.171	0.001
79	A	201	ALA	0	-0.063	-0.024	7.024	-0.114	-0.114	0.000	0.000	0.000	0.000
80	A	202	ARG	1	0.864	0.931	7.681	-1.200	-1.200	0.000	0.000	0.000	0.000
81	A	203	PRO	0	0.033	0.012	7.151	-0.458	-0.458	0.000	0.000	0.000	0.000
82	A	204	GLY	0	0.017	0.019	10.159	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	205	GLY	0	0.037	0.002	13.814	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	206	GLU	-1	-0.752	-0.873	17.160	0.457	0.457	0.000	0.000	0.000	0.000
85	A	207	SER	0	0.008	0.020	15.346	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	208	ILE	0	-0.048	-0.012	13.420	0.033	0.033	0.000	0.000	0.000	0.000
87	A	209	LYS	1	0.837	0.915	17.020	-0.426	-0.426	0.000	0.000	0.000	0.000
88	A	210	ASP	-1	-0.798	-0.900	20.647	0.463	0.463	0.000	0.000	0.000	0.000
89	A	211	THR	0	0.007	0.007	17.239	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	212	ASN	0	-0.082	-0.033	20.480	0.052	0.052	0.000	0.000	0.000	0.000
91	A	213	LEU	0	0.055	0.031	22.566	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	214	TYR	0	-0.030	-0.026	25.401	0.000	0.000	0.000	0.000	0.000	0.000
93	A	215	VAL	0	0.013	0.012	27.179	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	216	THR	0	-0.011	-0.037	30.018	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	217	ASN	0	0.015	0.024	33.638	0.010	0.010	0.000	0.000	0.000	0.000
96	A	218	LEU	0	0.025	0.036	29.948	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	219	PRO	0	0.045	0.026	33.309	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	220	ARG	1	0.916	0.926	34.733	-0.146	-0.146	0.000	0.000	0.000	0.000
99	A	221	THR	0	0.020	0.008	35.664	0.000	0.000	0.000	0.000	0.000	0.000
100	A	222	ILE	0	-0.033	0.010	29.179	0.001	0.001	0.000	0.000	0.000	0.000
101	A	223	THR	0	-0.008	-0.030	28.748	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	224	ASP	-1	-0.827	-0.946	23.628	0.321	0.321	0.000	0.000	0.000	0.000
103	A	225	ASP	-1	-0.748	-0.863	24.068	0.280	0.280	0.000	0.000	0.000	0.000
104	A	226	GLN	0	-0.046	-0.020	25.117	0.008	0.008	0.000	0.000	0.000	0.000
105	A	227	LEU	0	-0.011	-0.007	24.464	0.009	0.009	0.000	0.000	0.000	0.000
106	A	228	ASP	-1	-0.805	-0.886	20.528	0.513	0.513	0.000	0.000	0.000	0.000
107	A	229	THR	0	-0.016	-0.010	22.641	0.019	0.019	0.000	0.000	0.000	0.000
108	A	230	ILE	0	-0.038	-0.009	25.392	0.000	0.000	0.000	0.000	0.000	0.000
109	A	231	PHE	0	0.024	-0.010	22.607	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	232	GLY	0	0.027	0.017	19.891	0.039	0.039	0.000	0.000	0.000	0.000
111	A	233	LYS	1	0.770	0.889	19.768	-0.279	-0.279	0.000	0.000	0.000	0.000
112	A	234	TYR	0	0.018	0.020	21.936	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	235	GLY	0	0.007	-0.006	17.717	0.026	0.026	0.000	0.000	0.000	0.000
114	A	236	SER	0	-0.078	-0.052	13.053	0.056	0.056	0.000	0.000	0.000	0.000
115	A	237	ILE	0	-0.020	-0.009	15.175	0.048	0.048	0.000	0.000	0.000	0.000
116	A	238	VAL	0	-0.017	0.002	12.702	0.079	0.079	0.000	0.000	0.000	0.000
117	A	239	GLN	0	-0.095	-0.068	14.649	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	240	LYS	1	0.826	0.915	17.916	-0.467	-0.467	0.000	0.000	0.000	0.000
119	A	241	ASN	0	-0.031	-0.021	21.475	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	242	ILE	0	0.037	0.036	24.706	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	243	LEU	0	0.002	0.006	28.119	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	244	ARG	1	0.926	0.965	28.070	-0.230	-0.230	0.000	0.000	0.000	0.000
123	A	245	ASP	-1	-0.804	-0.881	33.392	0.134	0.134	0.000	0.000	0.000	0.000
124	A	246	LYS	1	0.912	0.920	34.882	-0.139	-0.139	0.000	0.000	0.000	0.000
125	A	247	LEU	0	-0.013	0.013	36.372	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	248	THR	0	-0.017	-0.005	38.677	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	249	GLY	0	0.005	0.000	35.355	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	250	ARG	1	0.897	0.945	34.559	-0.113	-0.113	0.000	0.000	0.000	0.000
129	A	251	PRO	0	0.032	0.020	32.475	0.000	0.000	0.000	0.000	0.000	0.000
130	A	252	ARG	1	0.934	0.957	34.038	-0.195	-0.195	0.000	0.000	0.000	0.000
131	A	253	GLY	0	0.023	0.025	34.661	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	254	VAL	0	-0.049	-0.031	31.476	0.002	0.002	0.000	0.000	0.000	0.000
133	A	255	ALA	0	-0.015	-0.007	27.142	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	256	PHE	0	0.005	0.015	24.388	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	257	VAL	0	0.025	0.012	21.285	0.008	0.008	0.000	0.000	0.000	0.000
136	A	258	ARG	1	0.857	0.940	17.800	-0.650	-0.650	0.000	0.000	0.000	0.000
137	A	259	TYR	0	0.045	0.021	17.169	0.044	0.044	0.000	0.000	0.000	0.000
138	A	260	ASN	0	0.010	0.009	11.115	0.109	0.109	0.000	0.000	0.000	0.000
139	A	261	LYS	1	0.906	0.932	13.841	-0.883	-0.883	0.000	0.000	0.000	0.000
140	A	262	ARG	1	0.817	0.896	16.680	-0.552	-0.552	0.000	0.000	0.000	0.000
141	A	263	GLU	-1	-0.853	-0.936	19.434	0.623	0.623	0.000	0.000	0.000	0.000
142	A	264	GLU	-1	-0.706	-0.835	15.891	1.061	1.061	0.000	0.000	0.000	0.000
143	A	265	ALA	0	0.008	0.004	20.297	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	266	GLN	0	-0.028	-0.023	22.390	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	267	GLU	-1	-0.880	-0.933	23.490	0.431	0.431	0.000	0.000	0.000	0.000
146	A	268	ALA	0	0.048	0.021	23.643	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	269	ILE	0	-0.065	-0.040	25.611	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	270	SER	0	-0.096	-0.061	28.319	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	271	ALA	0	0.011	0.017	27.856	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	272	LEU	0	0.005	0.000	26.876	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	273	ASN	0	-0.004	-0.002	30.857	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	274	ASN	0	-0.046	-0.035	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	275	VAL	0	0.015	0.041	32.892	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	276	ILE	0	-0.016	-0.009	35.913	0.000	0.000	0.000	0.000	0.000	0.000
155	A	277	PRO	0	-0.009	-0.005	33.138	0.005	0.005	0.000	0.000	0.000	0.000
156	A	278	GLU	-1	-0.762	-0.880	30.106	0.256	0.256	0.000	0.000	0.000	0.000
157	A	279	GLY	0	-0.025	-0.023	34.265	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	280	GLY	0	-0.073	-0.021	36.593	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	281	SER	0	-0.020	-0.027	37.868	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	282	GLN	0	-0.041	-0.029	38.982	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	283	PRO	0	0.021	0.026	38.055	0.008	0.008	0.000	0.000	0.000	0.000
162	A	284	LEU	0	0.030	0.005	31.296	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	285	SER	0	-0.065	-0.008	34.015	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	286	VAL	0	-0.007	-0.005	27.917	0.007	0.007	0.000	0.000	0.000	0.000
165	A	287	ARG	1	0.959	0.967	30.157	-0.240	-0.240	0.000	0.000	0.000	0.000
166	A	288	LEU	0	0.049	0.024	25.048	0.022	0.022	0.000	0.000	0.000	0.000
167	A	289	ALA	0	-0.073	-0.051	26.134	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	290	GLU	-1	-0.910	-0.937	28.088	0.224	0.224	0.000	0.000	0.000	0.000
169	A	291	GLU	-1	-1.045	-1.021	27.056	0.268	0.268	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:123:SER)