FMO DATABASE

FMODB ID: GY661

Calculation Name: 4M4Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M4Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H6Q3

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	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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1487821.907037
FMO2-HF: Nuclear repulsion	1426528.530818
FMO2-HF: Total energy	-61293.376219
FMO2-MP2: Total energy	-61473.766381

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:36:THR)

Summations of interaction energy for fragment #1(A:36:THR)

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.
-11.753	-2.533	1.88	-4.694	-6.406	-0.016

Interaction energy analysis for fragmet #1(A:36:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.001

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	38	VAL	0	0.004	0.023	3.797	-0.377	2.272	-0.026	-1.424	-1.200	0.002
4	A	39	ALA	0	0.042	0.035	6.758	-0.202	-0.202	0.000	0.000	0.000	0.000
5	A	40	LEU	0	0.014	-0.002	10.080	0.178	0.178	0.000	0.000	0.000	0.000
6	A	41	GLY	0	-0.003	-0.021	13.081	0.080	0.080	0.000	0.000	0.000	0.000
7	A	42	SER	0	-0.060	-0.013	15.389	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	43	PHE	0	0.014	0.051	15.060	0.001	0.001	0.000	0.000	0.000	0.000
9	A	44	PRO	0	0.048	0.001	16.917	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	45	ALA	0	0.042	-0.006	19.377	0.020	0.020	0.000	0.000	0.000	0.000
11	A	46	GLY	0	0.020	0.033	21.460	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	47	GLY	0	0.001	-0.008	22.774	0.015	0.015	0.000	0.000	0.000	0.000
13	A	48	PRO	0	0.011	-0.001	22.770	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	49	ALA	0	-0.043	-0.015	24.305	0.006	0.006	0.000	0.000	0.000	0.000
15	A	50	GLU	-1	-0.809	-0.894	19.055	-0.149	-0.149	0.000	0.000	0.000	0.000
16	A	51	LEU	0	-0.027	-0.007	18.959	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	52	SER	0	-0.066	-0.032	17.652	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	53	LEU	0	0.019	0.032	11.263	0.008	0.008	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.801	0.872	13.447	0.235	0.235	0.000	0.000	0.000	0.000
20	A	55	LEU	0	-0.040	-0.021	12.680	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	56	GLY	0	0.014	-0.006	10.651	0.036	0.036	0.000	0.000	0.000	0.000
22	A	57	GLU	-1	-0.851	-0.899	9.490	-0.265	-0.265	0.000	0.000	0.000	0.000
23	A	58	PRO	0	0.016	0.016	5.194	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	59	LEU	0	-0.027	-0.030	4.172	-0.302	-0.099	-0.001	-0.027	-0.174	0.000
25	A	60	THR	0	-0.009	-0.031	2.583	-4.950	-2.871	0.921	-1.361	-1.639	-0.012
26	A	61	ILE	0	-0.060	-0.032	2.838	-0.576	0.230	0.219	-0.097	-0.928	0.001
27	A	62	VAL	0	-0.023	-0.008	4.704	0.279	0.366	-0.001	-0.004	-0.081	0.000
28	A	63	SER	0	-0.016	-0.015	7.903	0.134	0.134	0.000	0.000	0.000	0.000
29	A	64	GLU	-1	-0.818	-0.898	7.048	-0.367	-0.367	0.000	0.000	0.000	0.000
30	A	65	ASP	-1	-0.945	-0.960	10.770	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	66	GLY	0	0.029	0.021	14.490	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	67	ASP	-1	-0.985	-1.003	13.927	-0.238	-0.238	0.000	0.000	0.000	0.000
33	A	68	TRP	0	-0.012	-0.006	14.152	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	69	TRP	0	0.002	-0.005	7.387	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	70	THR	0	0.014	0.004	10.089	0.004	0.004	0.000	0.000	0.000	0.000
36	A	71	VAL	0	-0.025	-0.014	6.607	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	72	LEU	0	0.045	0.023	7.148	0.191	0.191	0.000	0.000	0.000	0.000
38	A	73	SER	0	-0.020	-0.021	7.067	-0.306	-0.306	0.000	0.000	0.000	0.000
39	A	74	GLU	-1	-0.864	-0.911	4.222	-3.343	-3.079	-0.001	-0.053	-0.210	0.000
40	A	75	VAL	0	-0.044	-0.023	8.591	0.140	0.140	0.000	0.000	0.000	0.000
41	A	76	SER	0	-0.068	-0.044	11.846	0.057	0.057	0.000	0.000	0.000	0.000
42	A	77	GLY	0	-0.001	0.009	11.703	0.048	0.048	0.000	0.000	0.000	0.000
43	A	78	ARG	1	0.823	0.898	12.685	0.281	0.281	0.000	0.000	0.000	0.000
44	A	79	GLU	-1	-0.891	-0.947	12.092	-0.378	-0.378	0.000	0.000	0.000	0.000
45	A	80	TYR	0	-0.033	-0.021	11.612	0.087	0.087	0.000	0.000	0.000	0.000
46	A	81	ASN	0	-0.001	0.006	11.926	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	82	ILE	0	-0.009	-0.010	10.294	0.044	0.044	0.000	0.000	0.000	0.000
48	A	83	PRO	0	0.044	0.031	12.848	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	84	SER	0	0.037	0.019	10.979	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	85	VAL	0	-0.016	-0.012	11.401	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	86	HIS	0	-0.062	-0.027	13.064	0.023	0.023	0.000	0.000	0.000	0.000
52	A	87	VAL	0	-0.011	-0.009	6.489	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	88	ALA	0	-0.010	0.007	8.363	0.104	0.104	0.000	0.000	0.000	0.000
54	A	89	LYS	1	0.865	0.925	4.101	0.076	0.247	-0.001	-0.042	-0.128	0.000
55	A	90	VAL	0	-0.014	-0.018	3.389	0.731	2.197	0.034	-0.677	-0.823	0.003
56	A	91	SER	0	0.028	0.009	2.678	-2.190	-0.703	0.737	-1.008	-1.216	-0.010
57	A	92	HIS	0	0.020	-0.017	5.192	-0.006	0.002	-0.001	-0.001	-0.007	0.000
58	A	93	GLY	0	0.010	0.019	6.247	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	94	TRP	0	0.044	0.009	7.623	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	95	LEU	0	-0.049	-0.011	8.089	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	96	TYR	0	0.048	0.021	7.161	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	97	GLU	-1	-0.924	-0.972	6.605	-0.602	-0.602	0.000	0.000	0.000	0.000
63	A	98	GLY	0	-0.007	-0.009	9.282	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	99	LEU	0	0.002	0.014	11.334	0.002	0.002	0.000	0.000	0.000	0.000
65	A	100	SER	0	-0.017	-0.033	13.200	0.057	0.057	0.000	0.000	0.000	0.000
66	A	101	ARG	1	0.853	0.910	16.675	0.063	0.063	0.000	0.000	0.000	0.000
67	A	102	GLU	-1	-0.828	-0.915	19.214	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	103	LYS	1	0.861	0.906	15.108	0.215	0.215	0.000	0.000	0.000	0.000
69	A	104	ALA	0	0.020	0.014	14.988	0.014	0.014	0.000	0.000	0.000	0.000
70	A	105	GLU	-1	-0.826	-0.895	16.001	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	106	GLU	-1	-0.848	-0.915	17.450	-0.134	-0.134	0.000	0.000	0.000	0.000
72	A	107	LEU	0	0.015	0.011	11.306	0.011	0.011	0.000	0.000	0.000	0.000
73	A	108	LEU	0	0.024	0.013	15.072	0.029	0.029	0.000	0.000	0.000	0.000
74	A	109	LEU	0	-0.078	-0.043	16.965	0.011	0.011	0.000	0.000	0.000	0.000
75	A	110	LEU	0	0.014	0.027	14.202	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	111	PRO	0	-0.028	-0.034	18.190	0.018	0.018	0.000	0.000	0.000	0.000
77	A	112	GLY	0	0.029	0.017	18.015	0.005	0.005	0.000	0.000	0.000	0.000
78	A	113	ASN	0	0.013	0.017	15.238	0.048	0.048	0.000	0.000	0.000	0.000
79	A	114	PRO	0	-0.008	0.008	18.498	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	115	GLY	0	-0.015	-0.024	20.840	0.002	0.002	0.000	0.000	0.000	0.000
81	A	116	GLY	0	0.045	0.010	21.614	0.004	0.004	0.000	0.000	0.000	0.000
82	A	117	ALA	0	-0.023	0.005	16.848	0.012	0.012	0.000	0.000	0.000	0.000
83	A	118	PHE	0	0.020	0.005	14.456	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	119	LEU	0	0.001	0.005	11.863	0.043	0.043	0.000	0.000	0.000	0.000
85	A	120	ILE	0	-0.003	-0.004	12.243	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	121	ARG	1	0.890	0.953	11.772	0.056	0.056	0.000	0.000	0.000	0.000
87	A	122	GLU	-1	-0.813	-0.896	12.731	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	123	SER	0	-0.089	-0.048	14.426	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	124	GLN	0	0.085	0.026	15.637	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	125	THR	0	-0.036	-0.018	17.621	0.008	0.008	0.000	0.000	0.000	0.000
91	A	126	ARG	1	0.844	0.913	20.010	0.046	0.046	0.000	0.000	0.000	0.000
92	A	127	ARG	1	0.997	0.990	17.643	0.062	0.062	0.000	0.000	0.000	0.000
93	A	128	GLY	0	0.116	0.101	16.915	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	129	SER	0	-0.079	-0.049	17.996	0.010	0.010	0.000	0.000	0.000	0.000
95	A	130	TYR	0	0.059	0.012	13.067	0.002	0.002	0.000	0.000	0.000	0.000
96	A	131	SER	0	-0.105	-0.054	16.872	0.005	0.005	0.000	0.000	0.000	0.000
97	A	132	LEU	0	0.054	0.038	16.666	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	133	SER	0	-0.026	-0.022	16.743	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	134	VAL	0	0.053	0.023	17.482	0.018	0.018	0.000	0.000	0.000	0.000
100	A	135	ARG	1	0.806	0.910	19.677	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	136	LEU	0	0.036	0.014	21.616	0.007	0.007	0.000	0.000	0.000	0.000
102	A	137	SER	0	0.001	-0.016	25.350	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	138	ARG	1	0.880	0.940	27.355	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	139	PRO	0	0.023	0.047	26.580	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	140	ALA	0	0.056	0.020	29.870	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	141	SER	0	-0.006	-0.028	29.560	0.001	0.001	0.000	0.000	0.000	0.000
107	A	142	TRP	0	0.001	-0.015	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	143	ASP	-1	-0.811	-0.853	27.882	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	144	ARG	1	0.950	0.984	24.567	0.022	0.022	0.000	0.000	0.000	0.000
110	A	145	ILE	0	0.021	0.020	20.171	0.008	0.008	0.000	0.000	0.000	0.000
111	A	146	ARG	1	0.800	0.877	22.933	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	147	HIS	0	-0.008	-0.006	19.824	0.006	0.006	0.000	0.000	0.000	0.000
113	A	148	TYR	0	0.038	0.021	21.567	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	149	ARG	1	0.837	0.907	21.307	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	150	ILE	0	0.031	0.014	17.610	0.006	0.006	0.000	0.000	0.000	0.000
116	A	151	HIS	0	-0.033	-0.002	21.658	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	152	CYS	0	0.022	0.018	21.531	0.011	0.011	0.000	0.000	0.000	0.000
118	A	153	LEU	0	-0.072	-0.017	23.696	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	154	ASP	-1	-0.896	-0.951	25.553	0.038	0.038	0.000	0.000	0.000	0.000
120	A	155	ASN	0	0.030	-0.007	27.290	0.007	0.007	0.000	0.000	0.000	0.000
121	A	156	GLY	0	0.001	0.001	23.206	0.007	0.007	0.000	0.000	0.000	0.000
122	A	157	TRP	0	-0.025	-0.001	22.582	0.011	0.011	0.000	0.000	0.000	0.000
123	A	158	LEU	0	-0.002	-0.019	19.242	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	159	TYR	0	0.039	0.019	22.733	0.001	0.001	0.000	0.000	0.000	0.000
125	A	160	ILE	0	0.028	0.029	21.118	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	161	SER	0	-0.001	-0.036	25.078	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	162	PRO	0	-0.014	-0.010	28.628	0.004	0.004	0.000	0.000	0.000	0.000
128	A	163	ARG	1	0.878	0.938	30.361	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	164	LEU	0	-0.009	0.001	27.390	0.001	0.001	0.000	0.000	0.000	0.000
130	A	165	THR	0	-0.019	-0.006	26.096	0.002	0.002	0.000	0.000	0.000	0.000
131	A	166	PHE	0	0.059	0.012	21.872	0.005	0.005	0.000	0.000	0.000	0.000
132	A	167	PRO	0	-0.008	0.018	21.862	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	168	SER	0	0.026	0.002	17.152	0.005	0.005	0.000	0.000	0.000	0.000
134	A	169	LEU	0	0.043	0.014	13.757	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	170	GLN	0	0.006	-0.006	12.031	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	171	ALA	0	0.019	0.018	15.977	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	172	LEU	0	-0.026	0.006	18.687	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	173	VAL	0	0.011	-0.016	14.718	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	174	ASP	-1	-0.958	-0.948	17.991	0.131	0.131	0.000	0.000	0.000	0.000
140	A	175	HIS	0	0.084	0.039	19.912	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	176	TYR	0	-0.095	-0.074	21.133	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	177	SER	0	-0.049	-0.034	19.273	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	178	GLU	-1	-1.004	-0.989	21.635	0.079	0.079	0.000	0.000	0.000	0.000
144	A	179	LEU	0	-0.024	-0.020	25.207	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	180	ALA	0	-0.015	-0.030	25.158	0.003	0.003	0.000	0.000	0.000	0.000
146	A	181	ASP	-1	-0.886	-0.929	27.157	0.040	0.040	0.000	0.000	0.000	0.000
147	A	182	ASP	-1	-0.918	-0.907	28.063	0.043	0.043	0.000	0.000	0.000	0.000
148	A	183	ILE	0	-0.091	-0.040	23.719	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	184	CYS	0	-0.108	-0.057	23.781	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	186	LEU	0	0.087	0.054	24.134	0.002	0.002	0.000	0.000	0.000	0.000
151	A	187	LEU	0	-0.067	-0.038	17.946	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.818	0.900	20.056	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	189	GLU	-1	-0.807	-0.895	15.788	0.124	0.124	0.000	0.000	0.000	0.000
154	A	190	PRO	0	0.001	-0.002	11.345	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	191	CYS	0	-0.047	-0.017	11.913	-0.047	-0.047	0.000	0.000	0.000	0.000
156	A	192	VAL	0	-0.048	-0.021	11.041	0.104	0.104	0.000	0.000	0.000	0.000
157	A	193	LEU	0	0.007	0.012	6.741	0.333	0.333	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:THR)