FMO DATABASE

FMODB ID: 9Q9M2

Calculation Name: 1JB0-L-Xray549

Preferred Name:

Target Type:

Ligand 3-letter code: CLA | BCR | LMG | LHG | PQN | SF4 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JB0

Chain ID: L

ChEMBL ID:

UniProt ID: P0A405

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1096966.765161
FMO2-HF: Nuclear repulsion	1042090.094477
FMO2-HF: Total energy	-54876.670684
FMO2-MP2: Total energy	-55038.153156

3D Structure Molmil

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(L:4:LEU)

Summations of interaction energy for fragment #1(L:4:LEU)

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.
24.969	28.385	0.339	-1.374	-2.38	-0.003

Interaction energy analysis for fragmet #1(L:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.918

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	L	6	LYS	1	0.900	0.946	3.422	36.201	38.278	0.006	-1.028	-1.055	-0.002
16	L	19	THR	0	0.028	-0.022	4.204	-6.749	-6.685	-0.001	-0.038	-0.025	0.000
17	L	20	PRO	0	0.016	-0.017	2.691	2.124	3.399	0.334	-0.308	-1.300	-0.001
4	L	7	PRO	0	0.116	0.060	5.944	1.288	1.288	0.000	0.000	0.000	0.000
5	L	8	TYR	0	0.009	0.002	9.231	-1.209	-1.209	0.000	0.000	0.000	0.000
6	L	9	ASN	0	-0.026	-0.024	11.161	0.499	0.499	0.000	0.000	0.000	0.000
7	L	10	GLY	0	-0.015	0.000	10.960	1.094	1.094	0.000	0.000	0.000	0.000
8	L	11	ASP	-1	-0.826	-0.909	11.884	-17.499	-17.499	0.000	0.000	0.000	0.000
9	L	12	PRO	0	-0.075	-0.052	12.978	-1.260	-1.260	0.000	0.000	0.000	0.000
10	L	13	PHE	0	-0.013	-0.014	13.974	0.117	0.117	0.000	0.000	0.000	0.000
11	L	14	VAL	0	-0.024	0.019	14.519	0.927	0.927	0.000	0.000	0.000	0.000
12	L	15	GLY	0	0.017	0.013	15.570	-1.010	-1.010	0.000	0.000	0.000	0.000
13	L	16	HIS	0	-0.018	-0.018	11.759	-0.038	-0.038	0.000	0.000	0.000	0.000
14	L	17	LEU	0	0.031	0.013	7.998	-1.470	-1.470	0.000	0.000	0.000	0.000
15	L	18	SER	0	-0.073	-0.032	6.797	-0.886	-0.886	0.000	0.000	0.000	0.000
18	L	21	ILE	0	0.034	0.030	5.540	3.237	3.237	0.000	0.000	0.000	0.000
19	L	22	SER	0	-0.019	-0.012	8.074	1.035	1.035	0.000	0.000	0.000	0.000
20	L	23	ASP	-1	-0.761	-0.833	7.531	-27.913	-27.913	0.000	0.000	0.000	0.000
21	L	24	SER	0	-0.002	0.007	6.834	0.107	0.107	0.000	0.000	0.000	0.000
22	L	25	GLY	0	0.018	0.005	8.007	2.161	2.161	0.000	0.000	0.000	0.000
23	L	26	LEU	0	0.037	0.036	10.659	1.568	1.568	0.000	0.000	0.000	0.000
24	L	27	VAL	0	0.034	0.024	11.021	1.642	1.642	0.000	0.000	0.000	0.000
25	L	28	LYS	1	0.849	0.898	10.184	26.787	26.787	0.000	0.000	0.000	0.000
26	L	29	THR	0	-0.016	-0.011	14.066	1.349	1.349	0.000	0.000	0.000	0.000
27	L	30	PHE	0	0.027	0.012	15.876	1.001	1.001	0.000	0.000	0.000	0.000
28	L	31	ILE	0	0.014	0.004	16.067	0.861	0.861	0.000	0.000	0.000	0.000
29	L	32	GLY	0	0.014	0.004	17.701	0.735	0.735	0.000	0.000	0.000	0.000
30	L	33	ASN	0	-0.046	-0.038	19.509	1.191	1.191	0.000	0.000	0.000	0.000
31	L	34	LEU	0	0.053	0.038	20.659	0.669	0.669	0.000	0.000	0.000	0.000
32	L	35	PRO	0	0.007	0.022	23.416	-0.051	-0.051	0.000	0.000	0.000	0.000
33	L	36	ALA	0	-0.007	-0.006	24.469	0.250	0.250	0.000	0.000	0.000	0.000
34	L	37	TYR	0	-0.037	-0.024	21.196	0.166	0.166	0.000	0.000	0.000	0.000
35	L	38	ARG	1	0.738	0.847	23.955	11.064	11.064	0.000	0.000	0.000	0.000
36	L	39	GLN	0	0.046	0.010	22.946	0.767	0.767	0.000	0.000	0.000	0.000
37	L	40	GLY	0	0.016	0.011	26.384	0.191	0.191	0.000	0.000	0.000	0.000
38	L	41	LEU	0	-0.028	0.002	28.947	0.362	0.362	0.000	0.000	0.000	0.000
39	L	42	SER	0	0.065	0.021	31.378	-0.178	-0.178	0.000	0.000	0.000	0.000
40	L	43	PRO	0	0.010	0.000	32.819	-0.058	-0.058	0.000	0.000	0.000	0.000
41	L	44	ILE	0	0.039	0.026	33.882	-0.095	-0.095	0.000	0.000	0.000	0.000
42	L	45	LEU	0	0.013	0.008	32.956	0.043	0.043	0.000	0.000	0.000	0.000
43	L	46	ARG	1	0.797	0.900	26.919	10.576	10.576	0.000	0.000	0.000	0.000
44	L	47	GLY	0	0.043	0.021	31.402	-0.168	-0.168	0.000	0.000	0.000	0.000
45	L	48	LEU	0	-0.032	-0.003	33.867	-0.023	-0.023	0.000	0.000	0.000	0.000
46	L	49	GLU	-1	-0.762	-0.854	28.406	-10.468	-10.468	0.000	0.000	0.000	0.000
47	L	50	VAL	0	-0.002	-0.005	28.543	-0.144	-0.144	0.000	0.000	0.000	0.000
48	L	51	GLY	0	0.033	0.017	31.073	-0.025	-0.025	0.000	0.000	0.000	0.000
49	L	52	MET	0	-0.063	-0.033	34.118	0.104	0.104	0.000	0.000	0.000	0.000
50	L	53	ALA	0	-0.027	-0.004	29.534	0.038	0.038	0.000	0.000	0.000	0.000
51	L	54	HIS	0	-0.067	-0.046	28.484	-0.280	-0.280	0.000	0.000	0.000	0.000
52	L	55	GLY	0	0.013	0.002	32.760	0.087	0.087	0.000	0.000	0.000	0.000
53	L	56	TYR	0	-0.016	0.001	34.292	0.110	0.110	0.000	0.000	0.000	0.000
54	L	57	PHE	0	0.008	0.001	29.928	0.103	0.103	0.000	0.000	0.000	0.000
55	L	58	LEU	0	-0.026	-0.012	34.011	0.095	0.095	0.000	0.000	0.000	0.000
56	L	59	ILE	0	0.028	0.016	35.949	0.095	0.095	0.000	0.000	0.000	0.000
57	L	60	GLY	0	0.015	0.018	36.746	0.146	0.146	0.000	0.000	0.000	0.000
58	L	61	PRO	0	-0.010	-0.011	35.183	0.115	0.115	0.000	0.000	0.000	0.000
59	L	62	TRP	0	0.011	-0.003	37.372	0.104	0.104	0.000	0.000	0.000	0.000
60	L	63	VAL	0	-0.005	0.015	40.786	0.150	0.150	0.000	0.000	0.000	0.000
61	L	64	LYS	1	0.921	0.958	38.881	7.433	7.433	0.000	0.000	0.000	0.000
62	L	65	LEU	0	-0.007	-0.019	36.222	0.047	0.047	0.000	0.000	0.000	0.000
63	L	66	GLY	0	0.007	0.020	40.619	0.049	0.049	0.000	0.000	0.000	0.000
64	L	67	PRO	0	-0.041	-0.036	42.892	0.052	0.052	0.000	0.000	0.000	0.000
65	L	68	LEU	0	0.041	0.027	46.283	0.114	0.114	0.000	0.000	0.000	0.000
66	L	69	ARG	1	0.832	0.958	43.188	6.825	6.825	0.000	0.000	0.000	0.000
67	L	70	ASP	-1	-0.877	-0.938	45.866	-6.441	-6.441	0.000	0.000	0.000	0.000
68	L	71	SER	0	-0.057	-0.041	48.911	0.168	0.168	0.000	0.000	0.000	0.000
69	L	72	ASP	-1	-0.880	-0.949	50.274	-5.789	-5.789	0.000	0.000	0.000	0.000
70	L	73	VAL	0	0.013	0.011	51.106	-0.042	-0.042	0.000	0.000	0.000	0.000
71	L	74	ALA	0	0.003	0.012	45.967	-0.102	-0.102	0.000	0.000	0.000	0.000
72	L	75	ASN	0	-0.010	-0.037	45.164	-0.286	-0.286	0.000	0.000	0.000	0.000
73	L	76	LEU	0	0.047	0.018	45.595	-0.119	-0.119	0.000	0.000	0.000	0.000
74	L	77	GLY	0	0.018	0.019	46.581	-0.038	-0.038	0.000	0.000	0.000	0.000
75	L	78	GLY	0	-0.002	-0.001	42.410	-0.117	-0.117	0.000	0.000	0.000	0.000
76	L	79	LEU	0	-0.013	-0.007	42.504	-0.136	-0.136	0.000	0.000	0.000	0.000
77	L	80	ILE	0	0.008	0.003	44.104	-0.071	-0.071	0.000	0.000	0.000	0.000
78	L	81	SER	0	-0.022	-0.017	42.314	0.006	0.006	0.000	0.000	0.000	0.000
79	L	82	GLY	0	0.016	0.011	39.881	-0.138	-0.138	0.000	0.000	0.000	0.000
80	L	83	ILE	0	0.001	-0.010	40.581	-0.123	-0.123	0.000	0.000	0.000	0.000
81	L	84	ALA	0	0.020	0.008	42.929	-0.031	-0.031	0.000	0.000	0.000	0.000
82	L	85	LEU	0	0.000	-0.004	36.097	-0.064	-0.064	0.000	0.000	0.000	0.000
83	L	86	ILE	0	0.014	0.006	37.886	-0.172	-0.172	0.000	0.000	0.000	0.000
84	L	87	LEU	0	0.000	0.016	39.473	-0.063	-0.063	0.000	0.000	0.000	0.000
85	L	88	VAL	0	0.019	0.014	38.560	-0.029	-0.029	0.000	0.000	0.000	0.000
86	L	89	ALA	0	0.015	0.012	35.498	-0.099	-0.099	0.000	0.000	0.000	0.000
87	L	90	THR	0	-0.011	-0.027	36.979	-0.155	-0.155	0.000	0.000	0.000	0.000
88	L	91	ALA	0	-0.004	0.001	39.167	-0.002	-0.002	0.000	0.000	0.000	0.000
89	L	92	CYS	0	-0.047	-0.026	35.837	-0.013	-0.013	0.000	0.000	0.000	0.000
90	L	93	LEU	0	-0.024	-0.001	32.831	-0.127	-0.127	0.000	0.000	0.000	0.000
91	L	94	ALA	0	0.046	0.017	36.383	-0.041	-0.041	0.000	0.000	0.000	0.000
92	L	95	ALA	0	0.001	-0.002	39.219	0.041	0.041	0.000	0.000	0.000	0.000
93	L	96	TYR	0	0.011	0.004	30.729	-0.065	-0.065	0.000	0.000	0.000	0.000
94	L	97	GLY	0	0.002	0.000	36.508	-0.099	-0.099	0.000	0.000	0.000	0.000
95	L	98	LEU	0	-0.015	-0.005	37.674	0.053	0.053	0.000	0.000	0.000	0.000
96	L	99	VAL	0	-0.017	-0.002	37.014	0.144	0.144	0.000	0.000	0.000	0.000
97	L	100	SER	0	-0.054	-0.031	33.848	-0.087	-0.087	0.000	0.000	0.000	0.000
98	L	101	PHE	0	-0.033	-0.022	32.715	-0.186	-0.186	0.000	0.000	0.000	0.000
99	L	102	GLN	0	-0.029	-0.011	37.411	0.096	0.096	0.000	0.000	0.000	0.000
100	L	103	LYS	1	0.931	0.960	36.006	8.736	8.736	0.000	0.000	0.000	0.000
101	L	104	GLY	0	0.005	0.010	38.700	0.058	0.058	0.000	0.000	0.000	0.000
102	L	105	GLY	0	-0.001	0.019	35.849	0.109	0.109	0.000	0.000	0.000	0.000
103	L	106	SER	0	-0.039	-0.036	31.596	-0.333	-0.333	0.000	0.000	0.000	0.000
104	L	107	SER	0	-0.002	0.002	33.515	0.107	0.107	0.000	0.000	0.000	0.000
105	L	108	SER	0	-0.021	-0.007	29.795	-0.070	-0.070	0.000	0.000	0.000	0.000
106	L	109	ASP	-1	-0.831	-0.913	27.856	-10.915	-10.915	0.000	0.000	0.000	0.000
107	L	110	PRO	0	0.060	0.022	30.137	0.199	0.199	0.000	0.000	0.000	0.000
108	L	111	LEU	0	-0.009	0.000	28.355	0.314	0.314	0.000	0.000	0.000	0.000
109	L	112	LYS	1	0.881	0.944	25.725	11.643	11.643	0.000	0.000	0.000	0.000
110	L	113	THR	0	0.019	0.002	32.283	0.179	0.179	0.000	0.000	0.000	0.000
111	L	114	SER	0	0.001	-0.002	36.065	-0.023	-0.023	0.000	0.000	0.000	0.000
112	L	115	GLU	-1	-0.814	-0.902	38.842	-7.755	-7.755	0.000	0.000	0.000	0.000
113	L	116	GLY	0	0.027	0.019	35.641	0.045	0.045	0.000	0.000	0.000	0.000
114	L	117	TRP	0	-0.007	-0.011	30.396	-0.194	-0.194	0.000	0.000	0.000	0.000
115	L	118	SER	0	-0.043	-0.018	35.890	0.090	0.090	0.000	0.000	0.000	0.000
116	L	119	GLN	0	0.003	-0.013	37.487	-0.112	-0.112	0.000	0.000	0.000	0.000
117	L	120	PHE	0	-0.007	0.000	30.443	-0.003	-0.003	0.000	0.000	0.000	0.000
118	L	121	THR	0	-0.006	-0.021	35.485	-0.043	-0.043	0.000	0.000	0.000	0.000
119	L	122	ALA	0	0.001	0.002	37.703	0.083	0.083	0.000	0.000	0.000	0.000
120	L	123	GLY	0	0.014	0.003	37.231	0.102	0.102	0.000	0.000	0.000	0.000
121	L	124	PHE	0	-0.010	-0.006	33.224	0.009	0.009	0.000	0.000	0.000	0.000
122	L	125	PHE	0	0.013	0.003	36.470	0.043	0.043	0.000	0.000	0.000	0.000
123	L	126	VAL	0	0.011	0.006	39.999	0.076	0.076	0.000	0.000	0.000	0.000
124	L	127	GLY	0	0.039	0.009	37.167	0.069	0.069	0.000	0.000	0.000	0.000
125	L	128	ALA	0	-0.012	0.020	36.609	-0.026	-0.026	0.000	0.000	0.000	0.000
126	L	129	MET	0	-0.030	-0.009	38.043	0.066	0.066	0.000	0.000	0.000	0.000
127	L	130	GLY	0	0.023	0.015	41.442	0.115	0.115	0.000	0.000	0.000	0.000
128	L	131	SER	0	-0.057	-0.043	37.112	0.029	0.029	0.000	0.000	0.000	0.000
129	L	132	ALA	0	0.041	0.021	39.139	0.001	0.001	0.000	0.000	0.000	0.000
130	L	133	PHE	0	0.005	-0.006	40.439	0.104	0.104	0.000	0.000	0.000	0.000
131	L	134	VAL	0	0.008	0.003	40.131	0.100	0.100	0.000	0.000	0.000	0.000
132	L	135	ALA	0	0.015	0.010	38.737	0.040	0.040	0.000	0.000	0.000	0.000
133	L	136	PHE	0	-0.017	-0.013	40.690	0.042	0.042	0.000	0.000	0.000	0.000
134	L	137	PHE	0	-0.003	0.005	43.999	0.106	0.106	0.000	0.000	0.000	0.000
135	L	138	LEU	0	0.005	-0.006	40.051	0.093	0.093	0.000	0.000	0.000	0.000
136	L	139	LEU	0	-0.055	-0.020	40.831	0.006	0.006	0.000	0.000	0.000	0.000
137	L	140	GLU	-1	-0.867	-0.929	44.328	-6.221	-6.221	0.000	0.000	0.000	0.000
138	L	141	ASN	0	-0.074	-0.042	47.333	0.242	0.242	0.000	0.000	0.000	0.000
139	L	142	PHE	0	0.013	0.018	41.726	-0.002	-0.002	0.000	0.000	0.000	0.000
140	L	143	LEU	0	0.019	-0.002	46.228	-0.037	-0.037	0.000	0.000	0.000	0.000
141	L	144	VAL	0	0.005	0.006	49.205	0.064	0.064	0.000	0.000	0.000	0.000
142	L	145	VAL	0	-0.016	-0.009	42.689	-0.024	-0.024	0.000	0.000	0.000	0.000
143	L	146	ASP	-1	-0.914	-0.959	45.392	-6.648	-6.648	0.000	0.000	0.000	0.000
144	L	147	GLY	0	0.041	0.017	46.334	0.009	0.009	0.000	0.000	0.000	0.000
145	L	148	ILE	0	-0.054	-0.033	45.581	0.051	0.051	0.000	0.000	0.000	0.000
146	L	149	MET	0	-0.076	-0.041	40.698	-0.073	-0.073	0.000	0.000	0.000	0.000
147	L	150	THR	0	-0.044	-0.034	45.009	-0.014	-0.014	0.000	0.000	0.000	0.000
148	L	151	GLY	0	0.028	0.030	47.697	0.070	0.070	0.000	0.000	0.000	0.000
149	L	152	LEU	0	-0.083	-0.020	50.372	0.137	0.137	0.000	0.000	0.000	0.000
150	L	153	PHE	0	-0.090	-0.056	50.860	0.120	0.120	0.000	0.000	0.000	0.000
151	L	154	ASN	-1	-0.953	-0.956	51.968	-5.823	-5.823	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:4:LEU)